lan496 / torch-m3gnetLinks
PyTorch/PyG implementation of M3GNet
☆10Updated last year
Alternatives and similar repositories for torch-m3gnet
Users that are interested in torch-m3gnet are comparing it to the libraries listed below
Sorting:
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 10 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Alchemical machine learning interatomic potentials☆29Updated 8 months 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 last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated 2 months ago
- ☆25Updated 8 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated last week
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- ☆32Updated 4 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆24Updated 2 years ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆44Updated this week
- ☆16Updated 2 years 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 last year
- ☆17Updated last year
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- The Wren sits on its Roost in the Aviary.☆58Updated last week
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 11 months ago
- python workflow toolkit☆40Updated this week
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 7 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- ☆10Updated last month
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆31Updated last week
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆45Updated last week