10 Ways to Get the Energy and Other Properties |
AMSjobs AMSlogfile AMSoutput KFbrowser PLAMS Scripting |
Accurate XC functionals |
ADF Fragments |
ACE Reaction Network |
MOPAC ACE reaction Reaction network Reaction discovery |
Adsorption isotherm from Grand-Canonical Monte Carlo |
ReaxFF Catalysis MOF Chemical potential GCMC |
Adsorption Site Study on Pt(111) |
ReaxFF Catalysis AMS Driver Adsorption Binding sites PES Exploration Surface Science |
Analysis of NMR parameters with Localized Molecular Orbitals |
ADF Spectroscopy Natural Bonding Orbitals (NBO) Natural Localized Molecular Orbitals (NLMO) Nuclear magnetic resonance (NMR) |
Atomic Layer Etching of SiO\ :sub:`2` |
ReaxFF Semiconductors Atomic layer etching Molecular Dynamics Molecule gun |
Automated reaction pathway discovery for hydrohalogenation |
DFTB Reaction discovery Transition state Potential Energy Surface (PES) PES Exploration AMS Driver |
Band Structure and COOP |
BAND Inorganic Chemistry Bonding Analysis COOP Crystal Perovskite |
Band Structure and Effective Mass Tensors of Phosphorene |
BAND Nanoscience Electronic band structure Band gap Effective mass |
Bands, DOS, and the Fermi surface |
BAND Heavy Elements DOS Fermi surface Spin-orbit coupling |
Basis set superposition error (BSSE) |
ADF Basis set Ghost atoms Fragments Double hybrids Counterpoise correction BSSE |
Battery Cathodes: Intercalation Potential and Volume Change |
MLPotential Batteries Cathode materials Intercalation potential Volume change |
Benzene molecule in a magnetic field |
BAND Magnetic field Vector field Magnetic current Streamlines |
Binary Ionic Liquid Mixtures for CO\ :sub:`2` Absorption |
COSMO-RS Ionic liquids Gas solubility VLE |
Bond boost: Cross-linked polymers |
ReaxFF Polymers Crosslinking Bond boost Accelerated MD |
Building Crystals and Slabs |
AMSinput Crystal Surface Building structures Space group Supercell Miller indices |
Building Frameworks and Reticular Compounds |
ForceField AMSinput Building structures MOF COF Zeolite Autografs UFF |
Building Liquids and Gases |
AMSinput Builder Liquid Gas Mixture Solid-liquid interface |
Building Molecules |
AMSinput Building structures SMILES Ligands Metal complexes Cluster Nanotubes |
Building Polymers |
ForceField Polymers Monomers AMSinput Building structures |
Bumblebee: Device-level OLED Simulations |
Bumblebee OLEDs |
CD and CPL for spin-forbidden electronic transitions |
ADF Spectroscopy Circularly polarized luminescence Spin-orbit coupling |
Charge Displacement |
ADF Bonding Analysis Charge displacement |
Chemical Vapor Deposition |
ReaxFF Semiconductors Materials Science Chemical vapor deposition (CVD) Molecule gun |
ChemTraYzer2: Reactive MD Analysis |
ReaxFF Oil & Gas Molecular Dynamics Combustion Reaction detection Reaction rate ChemTraYzer2 |
Closing the band gap of a 2D semiconductor with an electric field |
BAND Semiconductors Electric field Vector field Band gap |
Cluster Growth: Cobalt Clusters |
ReaxFF Nanoscience Cluster growth Binding sites |
Coformer Screening for Cocrystal Formation |
COSMO-RS Biotechnology Pharma Cocrystal |
Combustion simulation (DFTB) |
DFTB Oil & Gas Combustion Molecular Dynamics Builder NHC Thermostat Molecule detection AMSmovie |
Combustion simulation (ReaxFF) |
ReaxFF Oil & Gas Builder Combustion Reaction network ChemTraYzer2 AMSmovie |
Conformers |
ADF DFTB ForceField Spectroscopy Conformer generation UFF Boltzmann weighted spectra |
Core Ionization Potentials (XPS) of thiophene |
ADF Spectroscopy XPS Excitations |
COSMO result files |
COSMO-RS ADF FastSigma |
COSMO-RS with multi-species components |
COSMO-RS Conformer Association |
COSMO-RS: Fluid Thermodynamics |
COSMO-RS |
Crystals and Surfaces |
BAND Quantum ESPRESSO DFTB Materials Science Crystal Surface Supercell AMSinput |
CVHD: Bias for Rare Events |
ReaxFF Oil & Gas Metadynamics Accelerated MD Biased MD Rare events Builder Bias deposition |
Defect formation energy |
BAND Quantum ESPRESSO Semiconductors Materials Science Defect formation energy Charged defects |
Designing precursors for area-selective alumina deposition |
DFTB MLPotential BAND Bonding Analysis Semiconductors Energy Decomposition Analysis |
DFT + Hubbard U, PDOS |
BAND DFT+U Hubbard-U Band gap pDOS |
Diffusion coefficient |
ReaxFF Batteries Diffusion coefficient Molecular Dynamics Simulated annealing |
Electron and hole mobilities in organic electronics: charge transfer integrals |
ADF OLEDs Photovoltaics OFETs Charge transfer integrals Electronic coupling Marcus theory Reorganization energy Hopping rate Effective mass tensor |
Electronic transport in a 1D gold chain |
BAND DFTB Inorganic Chemistry NEGF (Non-Equilibrium Green’s Function) Metal wire Lead Transmission function Current |
Electronic transport in a carbon nanotube |
BAND DFTB Organic electronics NEGF (Non-Equilibrium Green’s Function) Lead Transmission function Current |
Energy Decomposition Analysis (EDA) |
ADF Bonding Analysis Energy Decomposition Analysis |
eReaxFF: Electron transfer in MD |
ReaxFF Batteries Charge transfer eReaxFF ACKS2 Molecular Dynamics |
Eu3+ Luminescence properties with Ligand Field DFT |
ADF Spectroscopy Excitations Lanthanides XANES Luminescence Inorganic LEDs |
Excipient Screening for Pharmaceutical Delivery |
COSMO-RS Biotechnology Pharma Excipient Solubility Solvent optimization |
Fragment Analysis in ADF |
ADF Inorganic Chemistry Bonding Analysis Fragments AMSlevels |
Fragment Orbitals in DFTB |
DFTB Bonding Analysis Fragments AMSlevels |
Fukui Functions and the Dual Descriptor |
ADF Catalysis Fukui function Dual descriptor |
Gate and Bias potentials |
BAND NEGF (Non-Equilibrium Green’s Function) Metal wire Gate potential Bias potential Transmission function Current |
Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry |
ADF MOPAC Multiple jobs AMSjobs AMSprep AMSreport Basis set |
Getting started: Geometry optimization of ethanol |
ADF Building structures Geometry optimization Orbital Energy levels Electron density |
Gibbs Free Energy in Heterogeneous Catalysis |
ReaxFF Catalysis Adsorption Surface Science Phonons Thermodynamics |
Glass transition temperature |
ReaxFF Polymers Materials Science Simulated annealing Density Glass transition temperature |
GUI modules |
AMSinput AMSoutput AMSview AMSmovie AMSlevels AMSlogfile AMSspectra AMSdos KFbrowser AMSjobs |
GUI tour: UV/Vis spectrum of ethene |
ADF Spectroscopy AMSdos AMSinput AMSoutput AMSlevels AMSspectra AMSview Excitations |
GW-BSE: the singlet-triplet (S\ :sub:`0`-T\ :sub:`1`) gap of Benzene |
ADF Spectroscopy UV/Vis Excitations GW-BSE Quasi-particles |
GW: Ionization Potential and Electron Affinity |
ADF Spectroscopy GW Quasi-particles Ionization potential Electron affinity |
H-NMR spectrum with spin-spin coupling |
ADF Spectroscopy Nuclear magnetic resonance (NMR) Nuclear spin-spin coupling constants (NSSCCs) Chemical shift SimIR |
Interacting Quantum Atoms (IQA) |
ADF Bonding Analysis Interacting Quantum Atoms |
Ionic Conductivity |
ForceField Batteries Amber95 Ionic conductivity Molecular Dynamics Aqueous solution |
Ionic liquid with APPLE&P |
ForceField Batteries APPLE&P Molecular Dynamics Density Builder Liquid NPT Viscosity |
Ionic Liquids |
COSMO-RS Ionic liquids Activity coefficient Henry’s law constant Gas solubility VLE |
Kinetic Monte Carlo |
AMSkinetics Zacros Kinetic Monte Carlo Zacros-post |
L-Edge X-Ray spectrum NEXAFS |
ADF Spectroscopy Excitations |
Lattice Optimization and Phonons |
DFTB Materials Science Lattice optimization Electronic band structure Phonons Phonon band structure Thermodynamics Crystal |
M3GNet: Universal ML Potential |
MLPotential M3GNet Cohesive energy Dispersion |
Machine Learning CO Oxidation on Pt(111) |
MLPotential Catalysis Surface Science CO oxidation Adsorption Nudged Elastic Band (NEB) |
Machine Learning Thermochemistry |
MLPotential Thermochemistry |
Microkinetics: CO Oxidation |
AMSkinetics Microkinetics MKMCXX Reaction rate Selectivity Reaction order Apparent activation energy Rate control Temperature programmed desorption (TPD) Isotopic switches CO oxidation |
Mode Refinement |
DFTB Spectroscopy Mode Refinement IR spectrum Normal modes AMS Driver UFF |
Mode Tracking |
DFTB Spectroscopy Mode Tracking IR spectrum Normal modes AMS Driver |
Modeling phosphorescent lifetimes of OLED emitters |
ADF OLEDs Phosphorescence |
Multiple molecules multiple methods |
ADF DFTB Multiple jobs Multiple molecules UV/Vis Nuclear magnetic resonance (NMR) |
Multiscale modeling of OLED devices |
ADF DFTB Organic electronics OLEDs Physical vapor deposition Thin-film morphologies Ionization potential Electron affinity |
NEGF: Create a Molecular Junction |
DFTB Organic electronics NEGF (Non-Equilibrium Green’s Function) Metal wire Gate potential Transmission function Current |
NMR shifts with relativistic DFT |
ADF Spectroscopy Nuclear magnetic resonance (NMR) Relativistic DFT Spin-orbit coupling ZORA |
Nudged Elastic Band (NEB) |
DFTB Catalysis AMS Driver Nudged Elastic Band (NEB) Transition state Reaction barrier PLAMS |
Overview: parameters and analysis |
COSMO-RS AMSview Sigma profile COSMO-SAC COSMO surface |
Overview: properties |
COSMO-RS Activity coefficient Henry’s law constant VLE LLE Phase stability Vapor pressure Boiling point Flash point Solubility log P Solvent optimization Pure compound properties |
Oxidation of water on a Pt(111) surface |
BAND ADF Catalysis Batteries Oxidation potential |
Parallel scalability of Elastic Tensor calculations |
DFTB Materials Science AMS Driver Performance Driver level parallelism Double parallelism Load balancing Remote queues Elastic tensor |
ParAMS Parametrization |
ParAMS MLPotential DFTB ReaxFF |
PEDA-NOCV - decomposing the orbital relaxation term |
BAND Bonding Analysis Energy Decomposition Analysis |
PEDA-NOCV for Spin Unrestricted Calculations |
BAND Bonding Analysis Energy Decomposition Analysis Unrestricted |
Periodic Energy Decomposition Analysis - PEDA |
BAND Bonding Analysis Energy Decomposition Analysis |
Periodic Energy Decomposition of the Tetrahydrofuran/Si(001) System |
BAND Semiconductors Bonding Analysis Energy Decomposition Analysis PEDA Adsorption |
PES Exploration: Water dissociation on an oxide surface |
ReaxFF Catalysis Basin hopping Process search Transition state Adsorption AMS Driver PES Exploration |
Phase-Change Memory: Amorphization and Recrystallization of GST |
MLPotential Materials Science Molecular Dynamics Phase-change memory GST Crystallization Amorphization |
Pitzer-Debye-Hückel electrostatic correction |
COSMO-RS Batteries PDH correction |
pKa values |
COSMO-RS pKa Acid-base chemistry |
Plasmon Enhanced Two Photon Absorption |
ADF Spectroscopy DIM/QM PIM PLAMS |
PolTDDFT: damped complex polarizabilities Au\ :sub:`12` |
ADF Spectroscopy UV/Vis Excitations Absorption POLTDDFT |
Polymers |
COSMO-RS Polymers Activity coefficient Vapor pressure log P Gas solubility Flory-Huggins χ |
Proton affinities with DFTB3 |
DFTB Proton affinity Acid-base chemistry |
Python scripting with COSMO-RS using the PLAMS library |
COSMO-RS PLAMS pyCRS |
pyZacros Python Library |
AMSkinetics Zacros Kinetic Monte Carlo PLAMS pyZacros |
QM/FQ coupled to MD: UV/Vis absorption in aqueous solution |
ADF Spectroscopy UV/Vis Excitations Molecular Dynamics QM/MM |
QM/MM with polarizable force fields |
ADF QM/MM DRF QM/FQ UV/Vis Excitations |
QM/MM: Inorganic linker in organic framework |
BAND DFTB Hybrid QM/MM QM/QM’ COF |
QTAIM (Bader), localized orbitals and conceptual DFT |
ADF Bonding Analysis Catalysis Bader analysis QTAIM Fukui function Dual descriptor |
Quantum ESPRESSO: Calculating IR and Raman Spectra |
Quantum ESPRESSO Spectroscopy Crystal IR spectrum PLAMS Raman |
Quantum ESPRESSO: Geometry and Lattice Optimization |
Quantum ESPRESSO Crystal |
Quantum ESPRESSO: Magnetic Anisotropy Energy |
Quantum ESPRESSO Materials Science Crystal Spin-orbit coupling Spin orientation Force Theorem |
Quantum ESPRESSO: Magnetism, Band Structure and pDOS |
Quantum ESPRESSO Materials Science Crystal Magnetism Electronic band structure Ferromagnetic pDOS Spin polarization |
Quantum ESPRESSO: Phonon Band Structure, DOS, and Thermodynamics |
Quantum ESPRESSO Materials Science Crystal Phonons DOS Thermodynamics |
Reaction Boost (targeted MD): bond-making and breaking |
MLPotential ReaxFF Accelerated MD Reaction boost |
Reaction Boost (targeted MD): RMSD |
MLPotential ForceField ParAMS Accelerated MD |
Reactions Discovery |
ReaxFF Reaction discovery |
Relative energy gradient (REG) analysis along a PES Scan (1D) |
ADF Bonding Analysis QTAIM Interacting Quantum Atoms Relative Energy Gradient |
Resin Blend from Molecular Dynamics |
ReaxFF Polymers Resin Molecular Dynamics Miscibility RDF UFF Tomography |
Resonance Raman |
ADF Spectroscopy Franck-Condon (VG-FC) Resonance Raman Excited states |
Restart the DOS or band structure with BAND |
BAND DOS Electronic band structure |
ROKS-TDA-SOC |
ADF Spectroscopy UV/Vis Excitations ROKS-TDA-SOC Spin-orbit coupling Unrestricted |
Run Jobs from the Command Line |
Command-line Terminal Shell script Run script Run file |
Run Jobs with AI Agents: Codex and Claude Code |
AI Agent Codex Claude Command-line Terminal |
Run Jobs with Jupyter Notebooks |
PLAMS Python Jupyter lab Jupyter notebooks Command-line |
Run Jobs with Python Scripts |
PLAMS Python Multiple jobs Multiple molecules |
Silicon Gate Oxide Characterization with XPS |
BAND Semiconductors Spectroscopy XPS |
Simple (MD) Active Learning |
MLPotential ParAMS M3GNet Active learning Molecular Dynamics |
Solid-liquid interface |
ReaxFF Materials Science Inorganic Chemistry Batteries Surface Adsorption Solid-liquid interface Region-dependent thermostats |
Solvation beyond continuum solvation models: 3D-RISM |
ADF Solvation RISM |
Spin Coupling in Fe4S4 Cluster |
ADF Unrestricted High-spin states Spin-flip Broken symmetry Spin density |
Spin transport in Chromium wire |
BAND NEGF (Non-Equilibrium Green’s Function) Metal wire Spin transport Transmission function Current |
Stress-strain curve: Fracture point |
ReaxFF Polymers Materials Science Mechanical properties Stress/strain |
Surface deposition: Bouncing C₆₀ |
ReaxFF Graphene Surface Molecular Dynamics Molecule gun |
TD-CDFT Response properties for a 2D periodic system (NewResponse) |
BAND Spectroscopy Dielectric function Susceptibility Polarizability Refractive index TD-CDFT |
TD-CDFT Response Properties For Crystals (OldResponse) |
BAND Dielectric function Susceptibility Polarizability Refractive index TD-CDFT |
TDDFT Study of 3 different Dihydroxyanthraquinones |
ADF Spectroscopy UV/Vis TDDFT sTDDFT Canonical Molecular Orbitals (CMO) Natural Transition Orbitals (NTOs) Natural Bonding Orbitals (NBO) Solvation |
The COSMO-RS compound database |
COSMO-RS Compound database AMSview log P Henry’s law constant Activity coefficient Solubility LLE Solvation energy Vapor pressure COSMO-SAC Solvent optimization |
Thermal conductivity from NEMD |
ForceField Materials Science Thermal conductivity Post-MD analysis Region-dependent thermostats NEMD |
Thermal expansion coefficient |
ReaxFF Polymers Materials Science Simulated annealing Strain Thermal expansion coefficient |
Thermally Activated Delayed Fluorescence (TADF) |
ADF Spectroscopy Organic electronics OLEDs UV/Vis Vertical absorption Phosphorescence Intersystem crossing Spin-orbit coupling Marcus theory |
Tips and Tricks for Transition State Searches for Click Reactions |
ADF Catalysis Transition state Nudged Elastic Band (NEB) AMS Driver |
TlH (thallium hydride) Spin-Orbit Coupling |
ADF Heavy Elements Relativistic DFT Spin-orbit coupling Spinors Energy level splitting Spin magnetization Unrestricted Atomization energy |
Transition state search and characterization of a Ziegler Natta Catalyst |
DFTB ADF MOPAC Catalysis AMS Driver Transition state Potential Energy Surface Scan (PES scan) Initial Hessian Kinetics Statistical thermal analysis Free energy |
Tribology: Friction and Lubrication of Hematite |
ReaxFF Materials Science Tribology Friction Boundary lubrication Molecular Dynamics NEMD |
Using the UNIFAC program |
COSMO-RS UNIFAC Activity coefficient Vapor pressure Solubility VLE LLE |
UV/Vis spectrum of Ir(ppy)3 |
DFTB Spectroscopy UV/Vis Excitations TD-DFTB |
VASP: TiO₂ surface relaxation |
VASP Surface |
Vibrational circular dichroism (VCD) |
ADF Spectroscopy Vibrational circular dichroism GCO Analysis VCDtools |
Vibrational frequencies and IR spectrum of ethane |
ADF Spectroscopy Geometry optimization Vibrational frequencies IR spectrum Normal modes |
Vibrational progression of an OLED phosphorescent emitter |
ADF Spectroscopy Organic electronics OLEDs UV/Vis Vertical absorption Phosphorescence Franck-Condon spectrum |
Vibrationally resolved electronic spectra with ADF |
ADF Spectroscopy Franck-Condon (VG-FC) Vibronic-Structure Tracking (VST) Excited states |
Vibrationally resolved electronic spectra with DFTB |
DFTB Spectroscopy Franck-Condon (VG-FC) Vibronic-Structure Tracking (VST) Excited states |
Viscosity: Green-Kubo relation |
ForceField Batteries Viscosity Pressure tensor autocorrelation function Post-MD analysis |
Visualization of densities, orbital potentials, etc. |
ADF AMSview Isosurface Contour lines Coulomb (electrostatic) potential |
Voltage profile from Grand-Canonical Monte Carlo |
ReaxFF Batteries Discharge voltage profile Chemical potential GCMC |
Work functions at interfaces |
BAND Work function Adsorption |
Young’s modulus, yield point, Poisson’s ratio |
ReaxFF Polymers Materials Science Mechanical properties Stress/strain Young’s modulus Yield points AMSmovie |
