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
- Library first implementation of the D3 dispersion correction☆61Updated this week
- Tight Binding Machine Learning Toolkit☆37Updated 2 weeks ago
- Many-body dispersion library☆54Updated 5 months ago
- ASE density-functional tight-binding calculator☆63Updated 2 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- An API for the Polarizable Continuum Model☆33Updated 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…☆73Updated 2 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated last week
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 2 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- A simple cube file viewer based on pythreejs☆24Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated 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.☆52Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated last month
- Tools to interface ChIMES with various external codes.☆22Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated this week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆86Updated 5 months ago
- Molecular structure optimizer☆115Updated 2 years ago
- Python-based plane wave density functional theory code for educational purposes☆23Updated 2 weeks ago
- ☆41Updated last month
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- ERKALE -- HF/DFT from Hel☆48Updated last week
- Analysis of quantum chemical interactions in molecules and solids.☆103Updated 2 weeks ago