FrederikLizakJohansen / DebyeCalculatorLinks
A vectorised implementation of the Debye Scattering Equation on CPU and GPU
☆34Updated 10 months ago
Alternatives and similar repositories for DebyeCalculator
Users that are interested in DebyeCalculator are comparing it to the libraries listed below
Sorting:
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- Compute neighbor lists for atomistic systems☆60Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://arxiv.org/abs/2509.…☆77Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Library for Crystal Symmetry in Rust☆58Updated this week
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- ☆42Updated 2 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆45Updated this week
- Grand canonical optimization of grain boundary phases.☆27Updated 5 months ago
- Tool for finding atomic environments in crystal structures☆22Updated 5 months ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- ☆21Updated last year
- ☆26Updated 11 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 3 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆20Updated last month
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- Descriptors (isometry invariants) of crystals based on geometry.☆34Updated 4 months ago
- A fully featured ASE calculator for xTB☆21Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆15Updated this week
- A foundational potential energy dataset for materials☆44Updated 3 weeks ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆26Updated 8 months ago
- ☆27Updated 2 months ago