AtomGPT.org API Usage Examples Paper: https://doi.org/10.1021/acs.jpclett.6c00837 Docs: https://atomgptlab.github.io/agapi/
☆39Sep 4, 2026Updated last month
Alternatives and similar repositories for agapi
Users that are interested in agapi are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CME-ChatGPT Material Explorer☆24Jul 10, 2025Updated last year
- ☆13Jul 13, 2025Updated last year
- Generative Pretrained Transformer Models for Materials Design https://www.youtube.com/@dr_k_choudhary☆27Sep 22, 2026Updated last month
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆21Apr 13, 2026Updated 6 months ago
- Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Poten…☆10Dec 2, 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.
- Calculation of vibrational spectra with quantum nuclear motion☆14Sep 18, 2024Updated 2 years ago
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 3 years ago
- A Google-Colab Notebook Collection for Materials Design: https://atomgpt.org/☆20Jun 24, 2026Updated 4 months ago
- ☆17Nov 10, 2025Updated 11 months ago
- ☆14Dec 14, 2024Updated last year
- ☆16Apr 8, 2023Updated 3 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- 2025 LLM Hackathon for Applications in Materials and Chemistry☆28Sep 15, 2025Updated last year
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 11 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Benchmark of crystal structure prediction algorithms☆16Jun 9, 2025Updated last year
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 4 months ago
- An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential☆14Jul 2, 2026Updated 3 months ago
- This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCA…☆14Jun 30, 2025Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- ☆18Oct 25, 2022Updated 4 years ago
- ☆42Feb 21, 2024Updated 2 years ago
- 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.
- ☆14Nov 16, 2022Updated 3 years ago
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆22Dec 11, 2025Updated 10 months ago
- Benchmark metrics for crystal structure prediction☆15Aug 1, 2024Updated 2 years ago
- Python Scripts for the book: Ab Initio Simulations in Materials Science: Hands-On Introduction to Electronic Structure Modeling with VASP…☆15Jul 31, 2025Updated last year
- [ICLR 2026] Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials☆29Oct 18, 2026Updated last week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last month
- ☆35Oct 18, 2024Updated 2 years ago
- Code for Graph Neural Networks for computational materials science☆25Mar 6, 2026Updated 7 months ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- 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.
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆13Dec 3, 2025Updated 10 months ago
- JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citati…☆16Aug 26, 2026Updated 2 months ago
- Masgent: Materials Simulation Agent☆36May 7, 2026Updated 5 months ago
- Machine Learning for Catalysis☆20May 25, 2023Updated 3 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆11Jul 25, 2025Updated last year
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 5 years ago
- QMC and QMCPACK Summer School 2025☆22Jul 22, 2025Updated last year