SINGROUP / SOAPLite
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
☆43Updated 5 years ago
Related projects: ⓘ
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11Updated 6 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆19Updated last year
- A... M... L...☆45Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆85Updated 7 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆64Updated last month
- Generating Deep Potential with Python☆56Updated last week
- ☆64Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆66Updated this week
- Tools to interface ChIMES with various external codes.☆20Updated last month
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆23Updated 4 years ago
- Active Learning for Machine Learning Potentials☆42Updated 4 months ago
- ☆58Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆64Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆50Updated last month
- MBX is an energy and force calculator for data-driven many-body simulations.☆28Updated this week
- ☆24Updated last week
- Python package to analyse the structural dynamics of perovskites☆28Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆58Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆36Updated 3 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆27Updated 3 years ago
- ☆39Updated 3 weeks ago
- ☆52Updated 4 months ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- ☆67Updated last week
- An algorithm to match crystal structures atom-to-atom☆50Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆56Updated last month
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆18Updated 3 months ago