CPMD-code / CPMDLinks
The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
☆49Updated 2 years ago
Alternatives and similar repositories for CPMD
Users that are interested in CPMD are comparing it to the libraries listed below
Sorting:
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- Many-body dispersion library☆57Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated last year
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated 3 weeks ago
- The source of the votca-csg and xtp packages☆57Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated 2 weeks ago
- Computational Chemistry Input Generator☆50Updated 2 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated 2 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 5 months ago
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated last month
- Tools to interface ChIMES with various external codes.☆24Updated 4 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- ☆44Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- Molecular structure optimizer☆127Updated 3 years ago
- ARC - Automatic Rate Calculator☆47Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆54Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated 2 weeks ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago