idocx / daraLinks
DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement
☆28Updated this week
Alternatives and similar repositories for dara
Users that are interested in dara 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…☆48Updated last week
- Alchemical machine learning interatomic potentials☆31Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 7 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated this week
- Phonons from ML force fields☆23Updated 4 months ago
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 8 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- Descriptors (isometry invariants) of crystals based on geometry.☆34Updated 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 3 months ago
- ☆29Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆86Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- MACE_Osaka24 models☆21Updated 10 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- Python interface for the zeo++ package☆15Updated 3 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- ☆18Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 2 months ago
- ☆26Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆75Updated 2 weeks ago