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 7 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago
- Molecular structure optimizer☆125Updated 2 years ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 3 years ago
- Many-body dispersion library☆56Updated 11 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 6 months ago
- Atomic interaction potentials based on artificial neural networks☆119Updated 2 weeks ago
- Geometry optimization code that includes the TRIC coordinate system☆184Updated 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.☆56Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- ☆44Updated last week
- Library first implementation of the D3 dispersion correction☆69Updated last week
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 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 3 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated last week
- Brilliantly Advanced General Electronic-structure Library☆113Updated 5 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- A Python module for scripting with Q-Chem☆14Updated 3 years ago
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆88Updated 2 months ago
- Python Library for Automating Molecular Simulations☆85Updated this week
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆118Updated this week
- Python Cp2k interface☆97Updated 3 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago