mjrs33 / paperLinks
☆25Updated 2 years ago
Alternatives and similar repositories for paper
Users that are interested in paper are comparing it to the libraries listed below
Sorting:
- Atomistic simulation hands on tutorial on Matlantis☆50Updated last month
- ☆44Updated last week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆81Updated 8 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆133Updated last week
- Graph neural network potential with charge transfer☆35Updated 3 years ago
- XenonPy is a Python Software for Materials Informatics☆141Updated last year
- ☆84Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆133Updated 3 weeks ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆47Updated last week
- ☆88Updated 8 months ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- A collection of Nerual Network Models for chemistry☆150Updated 2 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆187Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆63Updated last month
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Automated crystal structure analysis based on blackbox optimisation☆32Updated 9 months ago
- ☆27Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆63Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆34Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- ☆99Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- MACE_Osaka24 models☆15Updated 7 months ago
- A... M... L...☆50Updated 3 years ago
- train and use graph-based ML models of potential energy surfaces☆99Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆170Updated last week
- Official implementation of DeepDFT model☆80Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆85Updated last week