A 22.9 million carbon atom dataset
☆16Mar 7, 2023Updated 3 years ago
Alternatives and similar repositories for carbon-data
Users that are interested in carbon-data are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 8 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 10 months ago
- ☆14Jul 24, 2023Updated 3 years ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆20Nov 28, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- ☆17Jan 2, 2021Updated 5 years ago
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated last month
- Real time molecular dynamics in the browser using LAMMPS☆74Jul 13, 2026Updated last week
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 8 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆19Jan 18, 2024Updated 2 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- Compute neighbor lists for atomistic systems☆83Updated this week
- A fast, clean, and composable toolkit for molecular modeling☆47Updated this week
- MCMC-based algorithm for sampling surface reconstructions☆44Mar 1, 2026Updated 4 months ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Computing representations for atomistic machine learning☆82Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆22Jun 6, 2024Updated 2 years ago
- Benchmarking and validation of Machine Learning Interatomic Potentials (MLIP)☆15Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆37Updated this week
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 4 months ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 5 years ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 6 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆189Oct 17, 2025Updated 9 months ago
- Public releases of the NeuralIL differentiable neural-network force field☆14Sep 10, 2024Updated last year
- Simple User-Friendly Reaction Format☆19Oct 22, 2024Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- add the influence of external field to REANN model☆30Sep 20, 2024Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆153Updated this week
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆38Jul 2, 2026Updated 3 weeks ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆97Jul 17, 2026Updated last week
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆35Updated this week
- Efficient and easy to use fortran implementation of the Ewald summation method☆19Jun 27, 2023Updated 3 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆26Jul 6, 2026Updated 2 weeks ago