lan496 / torch-m3gnetLinks
PyTorch/PyG implementation of M3GNet
☆11Updated 2 years ago
Alternatives and similar repositories for torch-m3gnet
Users that are interested in torch-m3gnet are comparing it to the libraries listed below
Sorting:
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated last month
- Alchemical machine learning interatomic potentials☆32Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- An ecosystem for digital reticular chemistry☆52Updated last year
- ☆17Updated 10 months ago
- ☆21Updated last year
- The Element Movers Distance for chemical composition similarity☆36Updated 10 months ago
- The Wren sits on its Roost in the Aviary.☆61Updated 3 weeks ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆48Updated last week
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆88Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆54Updated this week
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆45Updated last year
- Library for Crystal Symmetry in Rust☆69Updated this week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ☆15Updated 2 years ago
- ☆27Updated last year
- Atomistic machine learning models you can use everywhere for everything☆33Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- ☆35Updated 4 months ago
- ☆18Updated 3 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated 3 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Updated last month