rk-lindsey / chimes_calculatorLinks
Tools to interface ChIMES with various external codes.
☆22Updated 3 weeks ago
Alternatives and similar repositories for chimes_calculator
Users that are interested in chimes_calculator are comparing it to the libraries listed below
Sorting:
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆38Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- Many-body dispersion library☆55Updated 8 months ago
- ASE density-functional tight-binding calculator☆67Updated 5 months 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 last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- ☆42Updated 2 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆51Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆23Updated last week
- ☆67Updated 2 years ago
- python workflow toolkit☆39Updated 4 months ago
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆36Updated 3 weeks ago
- ☆29Updated 5 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago