stfc / janus-core
Tools for machine learnt interatomic potentials
☆21Updated last week
Alternatives and similar repositories for janus-core:
Users that are interested in janus-core are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆30Updated last year
- Tutorial to learn basic features of atomate2☆13Updated 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆27Updated last month
- Phonons from ML force fields☆17Updated 3 weeks ago
- materials science related animations☆11Updated 3 weeks ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆14Updated 3 months ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- ☆11Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆10Updated 6 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 7 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆17Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- ⚛ download and manipulate atomistic datasets☆39Updated last month
- A collection of files related to machine learning force fields☆21Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆16Updated 6 months ago
- ☆10Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 3 weeks ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- Compute neighbor lists for atomistic systems☆36Updated this week
- python workflow toolkit☆37Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 2 months ago
- Library for Crystal Symmetry in Rust☆40Updated this week
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Tracking citations of atomistic simulation engines☆19Updated this week
- ☆18Updated 10 months ago
- ☆11Updated last year