i-pi / i-piLinks
i-PI: a universal force engine
☆284Updated 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☆240Updated 10 months ago
- A repository for quantum chemistry basis sets☆186Updated last month
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated 3 months ago
- A code to generate atomic structure with symmetry☆353Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- An open-source Python package for creating fast and accurate interatomic potentials.☆342Updated 4 months ago
- Tool to build force field input files for molecular simulation☆185Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆377Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆199Updated 2 months ago
- Atomic interaction potentials based on artificial neural networks☆126Updated 3 weeks ago
- MACE foundation models (MP, OMAT, Matpes)☆189Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆230Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆205Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆185Updated 2 weeks ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆178Updated 5 months ago
- ☆112Updated 3 years ago
- A minimalistic atomic Density Functional Theory (DFT) code☆144Updated 3 weeks ago
- atomate2 is a library of computational materials science workflows☆265Updated this week
- New ASE compliant Python interface to VASP☆138Updated this week
- 1D density functional theory code in Python☆141Updated 2 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆133Updated last week
- A Python library for electronic structure pre/post-processing☆199Updated last week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆308Updated 2 months ago
- A Python package for manipulating atomistic data of software in computational science☆241Updated 3 weeks ago
- Heavyweight plotting tools for ab initio calculations☆239Updated 8 months ago
- Anharmonic Lattice Dynamics☆167Updated 2 weeks ago
- Packmol - Initial configurations for molecular dynamics simulations☆328Updated last month
- Classical molecular simulation code☆147Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆126Updated 4 months ago
- Python Cp2k interface☆100Updated 3 years ago