RedPointyJackson / Brooglie
Solve the N-D time-independent Schrödinger equation for a single particle.
☆10Updated 5 years ago
Alternatives and similar repositories for Brooglie:
Users that are interested in Brooglie are comparing it to the libraries listed below
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆55Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- ☆16Updated 4 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆14Updated this week
- Draft for my book about implementing density functional theory☆19Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆33Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated 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
- ☆12Updated 3 months ago
- ☆12Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆26Updated 3 years ago
- ☆21Updated last year
- ☆21Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated last month
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆18Updated 2 months ago
- Geometric analysis of crystal structures☆15Updated 2 years ago
- Tools for machine learnt interatomic potentials☆26Updated last week
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 6 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Updated last month
- Julia codes to play with Phonons☆24Updated 6 years ago
- A julia package for the manipulation of crystal net representations and topology☆44Updated last week
- Suite of Python scripts for Perturbo testing and postprocessing☆10Updated last month
- ☆20Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆19Updated 6 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- ☆19Updated 4 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago