zhantaochen / phonondos_e3nn
Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
☆27Updated 2 years ago
Alternatives and similar repositories for phonondos_e3nn:
Users that are interested in phonondos_e3nn are comparing it to the libraries listed below
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- ☆18Updated 10 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆19Updated 2 months ago
- Active Learning for Machine Learning Potentials☆48Updated 8 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆35Updated 7 months ago
- python workflow toolkit☆37Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆65Updated last week
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Metadynamics code on the G-space.☆14Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- ☆24Updated 9 months ago
- ☆28Updated 2 years ago
- A python library for calculating materials properties from the PES☆70Updated 2 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 7 months ago
- ☆73Updated 2 months ago
- ☆64Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 4 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 3 years ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆39Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆22Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆43Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆27Updated last month
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆25Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 9 months ago