lab-cosmo / i-pi-dev_archive
Development version of i-PI
☆21Updated 6 years ago
Alternatives and similar repositories for i-pi-dev_archive:
Users that are interested in i-pi-dev_archive are comparing it to the libraries listed below
- A Universal Force Engine☆36Updated 6 years ago
- Many-body dispersion library☆54Updated 4 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 2 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 6 months ago
- optking: A molecular geometry optimization program☆23Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 7 months ago
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 8 months ago
- Software Suite for Advanced General Ensemble Simulations☆86Updated last year
- An API for the Polarizable Continuum Model☆33Updated last year
- Library first implementation of the D3 dispersion correction☆60Updated 2 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 2 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 9 months ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 weeks ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆71Updated 3 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆65Updated 6 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆84Updated 3 months ago
- ase interface for Quantum Espresso☆21Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆20Updated 10 months ago
- The source of the votca-csg and xtp packages☆48Updated last month
- ☆42Updated this week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 11 months ago