i-pi / i-piLinks
i-PI: a universal force engine
☆278Updated 3 weeks ago
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 7 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆178Updated last week
- A code to generate atomic structure with symmetry☆340Updated this week
- A repository for quantum chemistry basis sets☆184Updated 3 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆338Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆150Updated last year
- A Python package for manipulating atomistic data of software in computational science☆220Updated this week
- Tool to build force field input files for molecular simulation☆182Updated 8 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆218Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆189Updated last month
- ☆111Updated 3 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆180Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆372Updated this week
- atomate2 is a library of computational materials science workflows☆248Updated this week
- Atomic interaction potentials based on artificial neural networks☆122Updated 2 months ago
- MACE foundation models (MP, OMAT, Matpes)☆153Updated last month
- A swiss army knife to generate proton-disordered ice structures.☆79Updated last month
- A Python library for electronic structure pre/post-processing☆190Updated this week
- A minimalistic atomic Density Functional Theory (DFT) code☆140Updated last week
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆159Updated 2 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆200Updated last month
- Python Cp2k interface☆99Updated 3 years ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆302Updated 2 months ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆216Updated 2 weeks ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆175Updated 3 months ago
- 1D density functional theory code in Python☆137Updated 2 years ago
- Heavyweight plotting tools for ab initio calculations☆231Updated 5 months ago
- Phonon anharmonicity analysis from molecular dynamics☆133Updated 3 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated 2 weeks ago
- New ASE compliant Python interface to VASP☆134Updated 3 years ago