peterbjorgensen / DeepDFTLinks
Official implementation of DeepDFT model
☆85Updated 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☆49Updated 2 years ago
- ☆110Updated last week
- ☆32Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆69Updated 10 months ago
- train and use graph-based ML models of potential energy surfaces☆117Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆65Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆123Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Updated 8 months ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated last month