| abinit |
Software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials |
| adf |
Quantum chemistry software package based on Density Functional Theory (DFT). |
| alphafold |
Artificial Intelligence program developed by Alphabets's/Google's DeepMind which performs predictions of protein structure |
| amber |
Suite of biomolecular simulation programs |
| ccp4 |
Integrated suite of programs that allows researchers to determine macromolecular structures by X-ray crystallography, and other biophysical techniques |
| cdo |
The Climate Data Operators (CDO) software is a collection of many operators for standard processing of climate and forecast model data |
| cp2k |
Quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems |
| elk |
All-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features |
| freefem |
Partial differential equation solver for non-linear multi-physics systems in 2D and 3D |
| gaussian |
Electronic structure program |
| gmsh |
A three-dimensional finite element mesh generator |
| gromacs |
Package to perform molecular dynamics |
| gulp |
General Utility Lattice Program |
| harminv |
Harmonic inversion program |
| imagic |
High end environment for the analysis of images, spectra and other multi-dimensional data-sets |
| julia |
Programming language |
| matlab |
Multi-paradigm programming language and numerical computing environment |
| meep |
Software package for electromagnetics simulation via the finite-difference time-domain (FDTD) method spanning a broad range of applications |
| MGLTools |
Visualization and analysis of molecular structures |
| MPB |
MIT Photonic-Bands. Software package for computing the band structures, or dispersion relations, and electromagnetic modes of periodic dielectric structure |
| namd |
Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems |
| nvidia_hpc_sdk |
Suite of compilers, Libraries and Tools for HPC |
| opencv |
Open source computer vision and machine learning software library. |
| openfoam |
Open source CFD toolbox |
| openmolcas |
Quantum Chemistry software package |
| openmpi |
Open source Message Passing Interface implementation |
| opentelemac |
Integrated suite of solvers for use in the field of free-surface flow |
| orca |
Ab initio, DFT and semiempirical SCF-MO package |
| osu-micro-benchmarks |
Benchmark collection for MPI communications |
| phenix |
Software suite for the automated determination of molecular structures using X-ray crystallography and other methods |
| python |
Interpreted, high-level, general-purpose programming language |
| quantumespresso |
Electronic structure |
| R |
R is a free software environment for statistical computing and graphics. |
| root |
Toolkit for big dataset analysis and processing |
| scilab |
Numerical computation |
| sidesplitter |
Local SNR filter for Single Particle reconstruction |
| siesta |
Ab-initio molecular dynamics simulations / electronic structure |
| singularity |
Singularity is a free, cross-platform and open-source computer program that performs operating-system-level virtualization also known as containerization. |
| slurm |
Batch scheduler |
| towhee |
Monte-Carlo Molecular simulation |
| vasp |
Ab-initio package / Quantum-mechanical molecular dynamics |
| Vina-GPU |
A heterogeneous OpenCL implementation of AutoDock Vina |
| WRF |
Atmospheric modeling system designed for both meteorological research and Numerical Weather Prediction |