AIforGreatGood / charge3netLinks
Higher-order equivariant neural networks for charge density prediction in materials
☆61Updated 6 months ago
Alternatives and similar repositories for charge3net
Users that are interested in charge3net are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 6 months ago
- Official implementation of DeepDFT model☆82Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- train and use graph-based ML models of potential energy surfaces☆106Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- ☆30Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 8 months ago
- A text-guided diffusion model for crystal structure generation☆62Updated 3 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆48Updated this week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated 3 weeks ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆19Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 7 months ago
- ☆90Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆57Updated last week
- Active Learning for Machine Learning Potentials☆56Updated last month
- A repository for implementing graph network models based on atomic structures.☆93Updated last year
- ☆28Updated 3 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆116Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆71Updated last week
- Build neural networks for machine learning force fields with JAX☆124Updated 3 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆19Updated 4 months ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆71Updated 2 weeks ago
- A foundational potential energy dataset for materials☆40Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆21Updated last year
- ☆10Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 10 months ago