dwiddo / average-minimum-distanceLinks
Descriptors (isometry invariants) of crystals based on geometry.
☆34Updated 4 months ago
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:
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://arxiv.org/abs/2509.…☆77Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- ☆27Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- ☆21Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- Computing representations for atomistic machine learning☆74Updated 2 weeks 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
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A foundational potential energy dataset for materials☆44Updated 3 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆20Updated last month
- Heat-conductivity benchmark test for foundational machine-learning potentials☆28Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated this week
- Compute neighbor lists for atomistic systems☆60Updated last week
- Basic sanity checks for MOFs.☆31Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- The Wren sits on its Roost in the Aviary.☆60Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆34Updated 6 months ago
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated 10 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆64Updated this week
- An ecosystem for digital reticular chemistry☆51Updated last year
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆86Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 2 weeks ago