SINGROUP / SOAPLite
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
☆44Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for SOAPLite
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11Updated 6 years ago
- A... M... L...☆47Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated this week
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆87Updated 9 months ago
- An algorithm to match crystal structures atom-to-atom☆51Updated last year
- ☆62Updated last year
- ☆40Updated 3 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆64Updated 6 years ago
- ☆48Updated 3 years ago
- Tools to interface ChIMES with various external codes.☆20Updated 3 months ago
- ☆41Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Active Learning for Machine Learning Potentials☆46Updated 6 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆66Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆53Updated 3 months ago
- ☆64Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- ☆55Updated 6 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆19Updated 5 months ago
- MACE-MP models☆47Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆41Updated 5 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆37Updated last week