LLNL / graphiteLinks
A repository for implementing graph network models based on atomic structures.
☆95Updated last year
Alternatives and similar repositories for graphite
Users that are interested in graphite are comparing it to the libraries listed below
Sorting:
- Official implementation of DeepDFT model☆84Updated 2 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆51Updated 4 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆64Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆110Updated 2 weeks ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆64Updated 8 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆53Updated last month
- AI for crystal materials☆86Updated this week
- ☆30Updated 3 weeks ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆35Updated this week
- ☆101Updated last week
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆23Updated 2 years ago
- An object-aware diffusion model for generating chemical reactions☆140Updated last year
- FTCP code☆35Updated 2 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆125Updated 5 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆21Updated 6 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆125Updated 3 weeks ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆125Updated last week
- A Large Language Model of the CIF format for Crystal Structure Generation☆132Updated 3 weeks ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆112Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆60Updated 10 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- scalable molecular simulation☆137Updated last week
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆61Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆55Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 2 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆63Updated 2 weeks ago
- ☆61Updated 2 months ago