i-pi / i-pi-archiveLinks
A Universal Force Engine
☆36Updated 6 years ago
Alternatives and similar repositories for i-pi-archive
Users that are interested in i-pi-archive are comparing it to the libraries listed below
Sorting:
- ASE density-functional tight-binding calculator☆67Updated 8 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 7 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- A Python module for scripting with Q-Chem☆14Updated 3 years ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated 2 months ago
- Brilliantly Advanced General Electronic-structure Library☆115Updated 5 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- Atomic interaction potentials based on artificial neural networks☆119Updated last month
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- Molecular structure optimizer☆125Updated 2 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 7 months ago
- Parallel implementation of the Effective Fragment Potential Method☆26Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Many-body dispersion library☆56Updated 11 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated 3 weeks ago
- Python framework for generating and validating pseudo potentials☆46Updated last year
- ☆45Updated this week
- ase interface for Quantum Espresso☆67Updated 5 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- Library first implementation of the D3 dispersion correction☆71Updated last month
- ERKALE -- HF/DFT from Hel☆51Updated 3 months ago
- Tools to interface ChIMES with various external codes.☆22Updated last month
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 4 months ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Automatically differentiable atomistic potentials for molecular simulations☆56Updated 7 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆134Updated this week