yilinyang1 / NN-ensemble-relaxerLinks
Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble
☆17Updated 2 years ago
Alternatives and similar repositories for NN-ensemble-relaxer
Users that are interested in NN-ensemble-relaxer are comparing it to the libraries listed below
Sorting:
- ☆62Updated 11 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆91Updated last week
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- high dimensional neural network potential☆22Updated 2 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆86Updated 2 months ago
- ☆106Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆75Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆131Updated last week
- add the influence of external field to REANN model☆25Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 4 months ago
- A Python library and command line interface for automated free energy calculations☆84Updated 2 weeks ago
- ☆20Updated last year
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆28Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Defect structure-searching employing chemically-guided bond distortions☆108Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Crystal graph attention neural networks for materials prediction☆28Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- Statistical Mechanics on Lattices☆90Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week