zhongpc / drxnet
A Python package for learning representations of battery discharge voltage profiles across diverse compositions in disordered rocksalt cathodes (DRX).
☆13Updated 8 months ago
Alternatives and similar repositories for drxnet:
Users that are interested in drxnet are comparing it to the libraries listed below
- ☆16Updated last month
- ☆15Updated 3 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 9 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆54Updated 2 months ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆46Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 weeks ago
- ☆41Updated 6 years ago
- ☆47Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated 2 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated last year
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- MatDeepLearn for DOS prediction☆23Updated 2 years ago
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆54Updated 11 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 6 years ago
- Heat capacity predictor for porous materials☆13Updated 9 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆28Updated 4 months ago
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆23Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆73Updated 2 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Ultra-Low-Kappa: Identification of Crystalline Materials with Ultra-Low Thermal Conductivity Based on Machine Learning Study☆9Updated 7 months ago
- ASE interface for fully constant potential with VASP☆31Updated 5 months ago
- ☆53Updated 3 years ago
- ☆36Updated 5 months ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago