FrederikLizakJohansen / DebyeCalculatorLinks
A vectorised implementation of the Debye Scattering Equation on CPU and GPU
☆34Updated last year
Alternatives and similar repositories for DebyeCalculator
Users that are interested in DebyeCalculator are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Grand canonical optimization of grain boundary phases.☆30Updated 7 months ago
- Computing representations for atomistic machine learning☆74Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week
- Library for Crystal Symmetry in Rust☆69Updated this week
- python workflow toolkit☆45Updated this week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆47Updated this week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- Compute neighbor lists for atomistic systems☆68Updated 2 weeks ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 10 months ago
- Tools for machine learnt interatomic potentials☆41Updated 2 weeks ago
- Statistical Mechanics on Lattices☆90Updated 2 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆17Updated 2 weeks ago
- ☆21Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- A fully featured ASE calculator for xTB☆22Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆84Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated last week
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆42Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year