salinelake / OpenFerro
JAX-based framework for Lattice Hamiltonian simulation
☆17Updated 3 weeks ago
Alternatives and similar repositories for OpenFerro:
Users that are interested in OpenFerro are comparing it to the libraries listed below
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Extended DeepH (xDeepH) method for magnetic materials.☆37Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- ☆21Updated last year
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆56Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated this week
- NIST Interatomic Potential Repository property calculation tools☆12Updated 3 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 2 weeks ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆18Updated this week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆80Updated last week
- Python-based plane wave density functional theory code for educational purposes☆26Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 6 months ago
- ☆12Updated 7 years ago
- ☆16Updated 5 months ago
- Jupyter notebook for an introduction to atomic-scale machine learning class☆13Updated last year
- Massively parallel vibrational mode calculator.☆23Updated 8 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- python workflow toolkit☆39Updated 2 months ago
- Tutorials for the sisl-TBtrans-TranSiesta suite☆41Updated 5 months ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated last year
- Suite of Python scripts for Perturbo testing and postprocessing☆11Updated this week
- Generate symmetrized force constants☆21Updated last week
- plane wave basis set density functional thoery code☆19Updated 3 weeks ago
- Geometric analysis of crystal structures☆15Updated 2 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆31Updated 2 months ago