PaulsonLab / TorchSISSO
☆16Updated 2 months ago
Alternatives and similar repositories for TorchSISSO
Users that are interested in TorchSISSO are comparing it to the libraries listed below
Sorting:
- A Python package for learning representations of battery discharge voltage profiles across diverse compositions in disordered rocksalt ca…☆15Updated 10 months ago
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆54Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆12Updated 7 months ago
- MLMD: a programming-free AI platform to predict and design materials☆65Updated 2 months ago
- ☆16Updated 3 years ago
- add the influence of external field to REANN model☆23Updated 7 months ago
- Generate random alloys and compute various properties☆53Updated 5 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated 3 weeks ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆23Updated 3 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 5 months ago
- ☆22Updated 2 weeks ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆29Updated last month
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- A python library for calculating materials properties from the PES☆86Updated this week
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆23Updated last month
- LAMMPS plugins for thermal conductivity and density of states calculation☆47Updated 6 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 4 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆53Updated last month
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- Crystal Graph Convolutional Neural Networks tutorial☆25Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆33Updated 3 months ago
- ☆37Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆29Updated 2 months ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆40Updated last month
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆27Updated 4 months ago
- Modules for cross validation, evaluation and plot of SISSO☆15Updated 5 years ago
- ☆53Updated 4 years ago