☆313Mar 22, 2026Updated 2 months ago
Alternatives and similar repositories for awesome-matchem-datasets
Users that are interested in awesome-matchem-datasets are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Torch-native, batchable, atomistic simulations.☆462May 22, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- ☆25Aug 20, 2025Updated 9 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆79Apr 21, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A toolkit for visualizations in materials informatics.☆313May 16, 2026Updated last week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29May 21, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250May 11, 2026Updated 2 weeks ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- MSE5540/6640 Materials Informatics course at the University of Utah. Learn how data science tools are revolutionizing materials science!☆230Apr 7, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆148May 14, 2026Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆142Updated this week
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated 11 months ago
- Multimodal aid for mining of chemical reactions from PDFs☆39Jun 25, 2025Updated 11 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated 3 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆27May 7, 2026Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆93Apr 30, 2026Updated 3 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆192May 22, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆225May 21, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆103Jan 28, 2026Updated 4 months ago
- ☆47Mar 10, 2026Updated 2 months ago
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆515Mar 24, 2026Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 months ago
- Foundation Model for Materials - FM4M☆302May 13, 2026Updated 2 weeks ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆684May 21, 2026Updated last week
- ORB forcefield models from Orbital Materials☆586Updated this week
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆20May 14, 2026Updated 2 weeks ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆108May 22, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Apr 9, 2026Updated last month
- Implementations of different GNNs from scratch for chemists☆169May 14, 2026Updated 2 weeks ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆320Aug 25, 2025Updated 9 months ago
- ☆23Mar 18, 2024Updated 2 years ago
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆18Nov 3, 2025Updated 6 months ago
- FAIR Chemistry's library of machine learning methods for chemistry☆2,113Updated this week
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆47Jan 14, 2026Updated 4 months ago