| abinit | chem | ABINIT is a package whose main program allows one to find the total energy, charge density and
electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional
Theory (DFT), using pseudopotentials and a planewave or wavelet basis. |
| alamode | chem | ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids.
By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and
anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants,
you can also calculate lattice thermal conductivity from first principles. |
| amptorch | chem | AMPtorch is a PyTorch implementation of the Atomistic Machine-learning Package (AMP) code that seeks to provide users with improved performance and flexibility as compared to the original code. The implementation does so by benefiting from state-of-the-art machine learning methods and techniques to be optimized in conjunction with high-throughput supercomputers. AMPtorch is built on top of PyTorch Geometric and Skorch. |
| ase | chem | The Atomic Simulation Environment (ASE) is a set of tools and Python modules for
setting up, manipulating, running, visualizing and analyzing atomistic simulations. |
| atat | chem | The Alloy-Theoretic Automated Toolkit (ATAT) is a generic name that refers to a collection of alloy theory tools |
| chemps2 | chem | CheMPS2 is a scientific library which contains a spin-adapted implementation of the
density matrix renormalization group (DMRG) for ab initio quantum chemistry. |
| cp2k | chem | CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
classical pair and many-body potentials. |
| gaussian | chem | Gaussian is a suite of electronic-structure codes. |
| gromacs | chem | GROMACS is a versatile package to perform molecular dynamics,
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. |
| hoomd | chem | HOOMD-blue is a general-purpose particle simulation toolkit. It scales from a single CPU core to thousands of GPUs. |
| kim-api | chem | Open Knowledgebase of Interatomic Models.
KIM is an API and OpenKIM is a collection of interatomic models (potentials) for
atomistic simulations. This is a library that can be used by simulation programs
to get access to the models in the OpenKIM database.
This EasyBuild only installs the API, the models can be installed with the
package openkim-models, or the user can install them manually by running
kim-api-collections-management install user MODELNAME
or
kim-api-collections-management install user OpenKIM
to install them all. |
| lammps | chem | LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. |
| libint | chem | Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory. |
| namd | chem | NAMD is a parallel molecular dynamics code designed for high-performance simulation of
large biomolecular systems. |
| openbabel | chem | Open Babel is a chemical toolbox designed to speak the many
languages of chemical data. It's an open, collaborative project allowing anyone
to search, convert, analyze, or store data from molecular modeling, chemistry,
solid-state materials, biochemistry, or related areas. |
| openmm | chem | OpenMM is a toolkit for molecular simulation using high performance GPU code. |
| orca | chem | ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
with specific emphasis on spectroscopic properties of open-shell molecules.
It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
and multireference correlated ab initio methods.
It can also treat environmental and relativistic effects. |
| p4vasp | chem | Variation graphs provide a succinct encoding of the sequences of many genomes. |
| pcmsolver | chem | An API for the Polarizable Continuum Model. |
| phonopy | chem | Phonopy is an open source package of phonon calculations based on the supercell approach.
Phono3py calculates phonon-phonon interaction and related properties using the supercell approach. |
| plumed | chem | PLUMED is an open source library for free energy calculations in molecular systems which
works together with some of the most popular molecular dynamics engines. Free energy calculations can be
performed as a function of many order parameters with a particular focus on biological problems, using
state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. |
| quantumespresso | chem | Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft). |
| thirdorder | chem | Python package for creating input for ShengBTE. |
| vasp | chem | The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling. |
| vmd | chem | VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting. |
| wannier90 | chem | Wannier90 is a package to calculate maximally-localised Wannier functions. |
| yaff | chem | Yaff stands for 'Yet another force field'. It is a pythonic force-field code. |
