peterbjorgensen / DeepDFT
Official implementation of DeepDFT model
☆60Updated last year
Related projects ⓘ
Alternatives and complementary repositories for DeepDFT
- Generate and predict molecular electron densities with Euclidean Neural Networks☆40Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆30Updated 8 months ago
- ☆43Updated 2 weeks ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆15Updated 2 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆35Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆39Updated last month
- ☆36Updated 2 years ago
- python workflow toolkit☆35Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆59Updated this week
- A repository for implementing graph network models based on atomic structures.☆62Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week
- ☆18Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆31Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆68Updated 3 weeks ago
- MACE-OFF23 models☆23Updated 7 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆49Updated 2 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆53Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆34Updated 5 months ago
- MLP training for molecular systems☆39Updated this week
- add the influence of external field to REANN model☆23Updated last month
- Equivariant machine learning interatomic potentials in JAX.☆61Updated last year
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆58Updated last month
- ☆41Updated 5 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆31Updated 3 months ago
- Space Group Informed Transformer for Crystalline Materials Generation☆54Updated 3 months ago
- Active Learning for Machine Learning Potentials☆45Updated 5 months ago
- Computing representations for atomistic machine learning☆44Updated this week
- UF3: a python library for generating ultra-fast interatomic potentials☆61Updated 3 weeks ago