AMS tutorials 2026.1¶

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Title	Tags
10 Ways to Get the Energy and Other Properties	AMSjobs AMSlogfile AMSoutput KFbrowser PLAMS Scripting Spreadsheet
Accurate XC functionals	ADF Fragments
ACE Reaction Network	Reaction network generation ACE reaction 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
Analysis of NMR parameters with Localized Molecular Orbitals	ADF Spectroscopy Natural Bonding Orbitals (NBO) Natural Localized Molecular Orbitals (NLMO) Nuclear magnetic resonance (NMR)
Automated reaction pathway discovery for hydrohalogenation	DFTB Reaction discovery Transition state Potential Energy Surface (PES) PES Exploration AMS Driver
Band Structure and COOP	BAND 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 DOS Fermi surface Spin-orbit coupling
Basis set superposition error (BSSE)	ADF Basis set Ghost atoms Fragments Double hybrids Regions Counterpoise correction BSSE
Benzene molecule in a magnetic field	BAND Magnetic field Vector field Magnetic current Streamlines
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 PackMol Liquid Gas Mixture Solid-liquid interface
Building Molecules	AMSinput Building structures SMILES Ligands Metal complexes Cluster Nanotubes
Building Polymers	AMSinput Building structures Polymers Monomers
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 Electric field Vector field Band gap Semiconductor
Cluster Growth: Cobalt Clusters	ReaxFF Nanoscience Cluster growth Binding sites
Combustion simulation (DFTB)	DFTB Oil & Gas Combustion Molecular Dynamics PackMol NHC Thermostat Molecule detection AMSmovie
Combustion simulation (ReaxFF)	ReaxFF Oil & Gas PackMol Combustion Reaction network ChemTraYzer2 AMSmovie
Conformers	ADF DFTB ForceField UFF Spectroscopy Conformer generation 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 PackMol Bias deposition
Defect formation energy	BAND Quantum ESPRESSO Semiconductors Materials Science Defect formation energy Charged defects
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 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
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 DFT Building structures Geometry optimization Orbital Energy levels Electron density
Gibbs Free Energy in Heterogeneous Catalysis	ReaxFF Adsorbates 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 APPLE&P Batteries Molecular Dynamics Density PackMol 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 D3 dispersion engine addon
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
Mode Refinement	DFTB UFF Spectroscopy Mode Refinement IR spectrum Normal modes AMS Driver
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	Multiple jobs Multiple molecules
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 Energy Decomposition Analysis PEDA Molecule on surface
PES Exploration: Water dissociation on an oxide surface	ReaxFF Catalysis Basin hopping Process search Transition state Adsorption AMS Driver PES Exploration
Pitzer-Debye-Hückel electrostatic correction	COSMO-RS Batteries PDH correction
pKa values	COSMO-RS pKa
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 DFT QM/MM DRF QM/FQ UV/Vis Excitations
QM/MM: Inorganic linker in organic framework	BAND DFTB Hybrid QM/MM QM/QM’ Covalent organic framework
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 PLAMS Raman
Quantum ESPRESSO: Geometry and Lattice Optimization	Quantum ESPRESSO Crystal
Quantum ESPRESSO: Magnetic Anisotropy Energy	Quantum ESPRESSO Crystal 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
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 Python Scripts	PLAMS Python Multiple jobs Multiple molecules
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 DFT 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) 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
Thermal expansion coefficient	ReaxFF Polymers Materials Science Simulated annealing Strain Thermal expansion coefficient
Thermally Activated Delayed Fluorescence (TADF)	ADF Spectroscopy UV/Vis Organic electronics OLEDs Vertical absorption Phosphorescence Intersystem crossing Spin-orbit coupling Marcus theory
Tips and Tricks for Transition State Searches for Click Reactions	ADF Catalysis Transition State Search Nudged Elastic Band (NEB) AMS Driver
TlH (thallium hydride) Spin-Orbit Coupling	ADF Heavy Elements Relativistic hamiltonian 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 Search Potential Energy Surface Scan (PES scan) Initial Hessian Kinetics Statistical thermal analysis Free energy
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 UV/Vis Organic electronics OLEDs 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

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AMS tutorials 2026.1¶

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