i-pi / i-piLinks
i-PI: a universal force engine
☆271Updated this week
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☆239Updated 6 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆178Updated last month
- A repository for quantum chemistry basis sets☆184Updated 2 months ago
- A code to generate atomic structure with symmetry☆336Updated 2 weeks ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆335Updated 3 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆174Updated 2 months ago
- Tool to build force field input files for molecular simulation☆181Updated 7 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆370Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆186Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆196Updated 2 weeks ago
- atomate2 is a library of computational materials science workflows☆244Updated this week
- Atomic interaction potentials based on artificial neural networks☆119Updated last month
- Python Cp2k interface☆98Updated 3 years ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆302Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆216Updated 3 weeks ago
- A minimalistic atomic Density Functional Theory (DFT) code☆139Updated last week
- ☆111Updated 2 years ago
- 1D density functional theory code in Python☆136Updated 2 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆177Updated 2 months ago
- ☆94Updated 10 months ago
- Anharmonic Lattice Dynamics☆163Updated this week
- A Python package for manipulating atomistic data of software in computational science☆220Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 2 weeks ago
- Classical molecular simulation code☆141Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆119Updated last month
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆214Updated last week
- CrySPY is a crystal structure prediction tool written in Python.☆138Updated 2 months ago
- Combining Psi4 and Numpy for education and development.☆377Updated last year
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆141Updated 6 months ago