NRC-Mila / OBELiXView external linksLinks
A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes
☆47Nov 27, 2025Updated 2 months ago
Alternatives and similar repositories for OBELiX
Users that are interested in OBELiX are comparing it to the libraries listed below
Sorting:
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆12Jul 12, 2024Updated last year
- Python toolkit for molecular dynamics analysis☆34Jan 26, 2026Updated 3 weeks ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆27Oct 2, 2025Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- Calculate observables from neural network-based VMC (NN-VMC).☆17Apr 16, 2025Updated 10 months ago
- A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities E…☆22Oct 24, 2023Updated 2 years ago
- ☆16Feb 27, 2020Updated 5 years ago
- ☆22Feb 10, 2025Updated last year
- Code repository for the paper "Constraining Effective Field Theories with Machine Learning"☆22Sep 11, 2019Updated 6 years ago
- ☆25Aug 20, 2025Updated 5 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- Extended XYZ specification and parsers☆23Nov 1, 2025Updated 3 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆174Oct 29, 2024Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆113Oct 24, 2025Updated 3 months ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆31Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆34Feb 8, 2026Updated last week
- High-throughput calculation framework for VASP☆25Aug 12, 2025Updated 6 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆75Jan 29, 2026Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆131Updated this week
- Foundation Model for Materials - FM4M☆287Jan 24, 2026Updated 3 weeks ago
- Forward mode laplacian implemented in JAX tracer☆30Jan 7, 2026Updated last month
- On-the-fly computation of IR basis functions☆29Dec 30, 2025Updated last month
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Space Group Informed Transformer for Crystalline Materials Generation☆132Jul 19, 2025Updated 6 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- Text-based modeling of materials.☆34Updated this week
- A toolkit for visualizations in materials informatics.☆298Updated this week
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆81Jul 14, 2025Updated 7 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆65Feb 6, 2026Updated last week
- A Large Language Model of the CIF format for Crystal Structure Generation☆150Sep 30, 2025Updated 4 months ago
- ☆35Sep 18, 2025Updated 4 months ago
- Our LLM for Rydberg atom physics☆40Jul 4, 2024Updated last year
- Universal interatomic potentials for advanced materials modeling☆135Updated this week
- Implementation of Materials Discovery with Extreme properties via AI-Driven Combinatorial Chemistry☆10May 8, 2024Updated last year
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- ☆11Apr 17, 2025Updated 9 months ago
- ☆14Oct 6, 2025Updated 4 months ago
- JAX accelerated Quantum Monte Carlo☆89Aug 11, 2025Updated 6 months ago