i-pi / i-piLinks
i-PI: a universal force engine
☆268Updated last month
Alternatives and similar repositories for i-pi
Users that are interested in i-pi are comparing it to the libraries listed below
Sorting:
- n2p2 - A Neural Network Potential Package☆237Updated 4 months ago
- A code to generate atomic structure with symmetry☆327Updated last week
- A repository for quantum chemistry basis sets☆180Updated 2 weeks ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆171Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆330Updated 2 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- Atomic interaction potentials based on artificial neural networks☆119Updated 3 months ago
- Tool to build force field input files for molecular simulation☆174Updated 5 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆366Updated 2 months ago
- ☆109Updated 2 years ago
- atomate2 is a library of computational materials science workflows☆232Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆173Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆194Updated 3 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆198Updated 3 weeks ago
- Geometry optimization code that includes the TRIC coordinate system☆182Updated last week
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆169Updated last week
- A minimalistic atomic Density Functional Theory (DFT) code☆137Updated last week
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆63Updated 4 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆294Updated 4 months ago
- Classical molecular simulation code☆141Updated last year
- A Python package for manipulating atomistic data of software in computational science☆213Updated this week
- MACE foundation models (MP, OMAT, Matpes)☆136Updated last month
- DFTB+ general package for performing fast atomistic simulations☆376Updated last month
- CrySPY is a crystal structure prediction tool written in Python.☆134Updated 2 weeks ago
- ☆89Updated 8 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆288Updated 3 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆122Updated 3 weeks ago
- Solvation model for the plane wave DFT code VASP.☆157Updated last year
- A Python library for electronic structure pre/post-processing☆183Updated this week
- Machine Learning Interatomic Potential Predictions☆91Updated last year