☆11Feb 2, 2024Updated 2 years ago
Alternatives and similar repositories for matgfn
Users that are interested in matgfn are comparing it to the libraries listed below
Sorting:
- ☆15Nov 29, 2023Updated 2 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Jun 17, 2023Updated 2 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated this week
- Suite of Python scripts for Perturbo testing and postprocessing☆16Oct 2, 2025Updated 5 months ago
- Executor plugins interfacing Covalent with various AWS compute platforms☆17Dec 15, 2023Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated 2 months ago
- Approximate subgraph motif mining through learnable edge contraction.☆15Aug 3, 2023Updated 2 years ago
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆27Mar 8, 2025Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆50Feb 23, 2026Updated last week
- ☆25Nov 12, 2025Updated 3 months ago
- Algorithms to analyze and predict molecular structures☆24Jul 4, 2025Updated 8 months ago
- A fully featured ASE calculator for xTB☆24Oct 21, 2024Updated last year
- Scott is a python library to compute, for any fully-labelled (edge and node) graph, a canonical tree representative of its isomorphism cl…☆20Feb 2, 2026Updated last month
- ☆19May 11, 2023Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆48Nov 25, 2025Updated 3 months ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 3 years ago
- ☆23Feb 27, 2026Updated last week
- A workflow to create computation-ready metal-organic framework database.☆32Oct 9, 2025Updated 5 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Dec 7, 2025Updated 3 months ago
- Executor plugin interfacing Covalent with Slurm☆26Updated this week
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- ☆36Mar 29, 2025Updated 11 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- Tools for machine learnt interatomic potentials☆44Updated this week
- Python wrappers for the FirecREST API☆12Updated this week
- Starting point for GNN research projects: implementation of baseline GNNs on standard datasets together with hyperparameter tuning and ev…☆10Jun 11, 2024Updated last year
- Dataset corresponding to the paper: "Form2Seq : A Framework for Higher-Order Form Structure Extraction"☆10Feb 17, 2021Updated 5 years ago
- rebuilds and completes models of protein complexes using AlphaFold2☆16Feb 26, 2026Updated last week
- CrySPY is a crystal structure prediction tool written in Python.☆145Oct 6, 2025Updated 5 months ago
- ☆42Feb 28, 2026Updated last week
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆81Mar 7, 2024Updated 2 years ago
- A nonparametric variational information bottleneck (NVIB) layer in Pytorch☆11Apr 15, 2025Updated 10 months ago
- ☆10Jun 14, 2023Updated 2 years ago
- Reverse Monte Carlo refinement of diffuse scattering from single crystals☆11Sep 20, 2023Updated 2 years ago
- Demonstration of the UPGMA hierarchal clustering algorithm in Pandas, Seaborn, and Scipy☆11Sep 29, 2019Updated 6 years ago
- ☆10Dec 8, 2023Updated 2 years ago
- ☆10Apr 30, 2025Updated 10 months ago
- A Structural Average of Labeled Merge Trees for Uncertainty Visualization☆11Apr 22, 2024Updated last year