PaulsonLab / TorchSISSO
☆16Updated last month
Alternatives and similar repositories for TorchSISSO:
Users that are interested in TorchSISSO are comparing it to the libraries listed below
- A Python package for learning representations of battery discharge voltage profiles across diverse compositions in disordered rocksalt ca…☆13Updated 8 months ago
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆54Updated 11 months ago
- Expanded dataset of mechanical properties and observed phases of multi-principal element alloys☆32Updated 2 years ago
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆26Updated 6 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- MLMD: a programming-free AI platform to predict and design materials☆61Updated last month
- ☆16Updated 2 weeks ago
- An interactive Python application for generating geometric features of interatomic distances, atomic environment information, and coordin…☆9Updated 2 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆16Updated 3 months ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- ☆19Updated 4 months 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
- Modules for cross validation, evaluation and plot of SISSO☆15Updated 5 years ago
- Crystal Graph Convolutional Neural Networks tutorial☆23Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- Heat capacity predictor for porous materials☆13Updated 9 months ago
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆58Updated 5 months ago
- Generate random alloys and compute various properties☆53Updated 4 months ago
- add the influence of external field to REANN model☆23Updated 6 months ago
- Predict materials properties using only the composition information!☆101Updated 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
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated 2 weeks ago
- Ultra-Low-Kappa: Identification of Crystalline Materials with Ultra-Low Thermal Conductivity Based on Machine Learning Study☆9Updated 7 months ago
- ☆53Updated 3 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆39Updated last week
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- ☆27Updated last year