atomisticnet / aenet-PyTorchLinks
ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training
☆16Updated last year
Alternatives and similar repositories for aenet-PyTorch
Users that are interested in aenet-PyTorch are comparing it to the libraries listed below
Sorting:
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- Official implementation of DeepDFT model☆84Updated 2 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆53Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆54Updated 3 weeks ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆64Updated 7 months ago
- train and use graph-based ML models of potential energy surfaces☆108Updated last week
- ☆30Updated 2 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 3 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆63Updated last week
- Build neural networks for machine learning force fields with JAX☆125Updated 4 months ago
- ☆23Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆76Updated last week
- ☆61Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- DeePMD-kit plugin for various graph neural network models☆49Updated this week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- Computing representations for atomistic machine learning☆73Updated last week
- ☆98Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆62Updated this week
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- A text-guided diffusion model for crystal structure generation☆64Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆22Updated last year
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- MACE-OFF23 models☆47Updated 8 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 6 months ago
- scalable molecular simulation☆137Updated last week
- Compute neighbor lists for atomistic systems☆60Updated this week
- Shared repo for trajectory analysis and infrastructure development☆22Updated last year