superstar54 / x3dase
X3D for Atomic Simulation Environment
☆12Updated 4 years ago
Alternatives and similar repositories for x3dase:
Users that are interested in x3dase are comparing it to the libraries listed below
- Tools for machine learnt interatomic potentials☆26Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated 2 weeks ago
- ☆21Updated last year
- ☆25Updated 5 months ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Generate symmetrized force constants☆21Updated last week
- python workflow toolkit☆38Updated 2 months ago
- Compute neighbor lists for atomistic systems☆52Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆33Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆35Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆35Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 2 months ago
- Yaff is yet another force-field code☆34Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆27Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- ☆17Updated 4 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated last month
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 9 months ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆15Updated 2 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 4 months ago
- Reproduction of CGCNN with fine-tuning for predicting material properties☆12Updated this week
- Tools to interface ChIMES with various external codes.☆22Updated 8 months ago