peterbjorgensen / DeepDFTLinks
Official implementation of DeepDFT model
☆76Updated 2 years ago
Alternatives and similar repositories for DeepDFT
Users that are interested in DeepDFT are comparing it to the libraries listed below
Sorting:
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- ☆76Updated 3 weeks ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆42Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆74Updated 3 years ago
- ☆56Updated 2 weeks ago
- ☆25Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- train and use graph-based ML models of potential energy surfaces☆91Updated 3 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆69Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated 2 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆92Updated this week
- DeePMD-kit plugin for various graph neural network models☆45Updated this week
- add the influence of external field to REANN model☆23Updated 8 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 7 months ago
- MACE-OFF23 models☆33Updated 4 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated last week
- MLP training for molecular systems☆47Updated this week
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆19Updated 8 months ago
- ☆43Updated 2 years ago
- Higher-order equivariant neural networks for charge density prediction in materials☆57Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆35Updated last month
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last month
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆42Updated 5 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆38Updated 11 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago