dwiddo / average-minimum-distanceLinks
Descriptors (isometry invariants) of crystals based on geometry.
☆36Updated last month
Alternatives and similar repositories for average-minimum-distance
Users that are interested in average-minimum-distance are comparing it to the libraries listed below
Sorting:
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆85Updated last week
- Alchemical machine learning interatomic potentials☆32Updated last year
- ☆35Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated 2 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- ☆21Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 3 weeks ago
- A RL framework for Crystal Structure Generation using GRPO☆36Updated 2 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆70Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago
- MACE_Osaka24 models☆24Updated last year
- DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement☆30Updated last month
- 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
- ☆32Updated 3 months ago
- A fully featured ASE calculator for xTB☆22Updated last year
- A foundational potential energy dataset for materials☆49Updated last month
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆61Updated 2 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 11 months ago
- Computing representations for atomistic machine learning☆74Updated 3 weeks ago