☆28Aug 2, 2026Updated last week
Alternatives and similar repositories for material_agent
Users that are interested in material_agent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆35Dec 19, 2024Updated last year
- Guidelines on using Weights and Biases logging for deep learning applications on NERSC machines☆13Aug 7, 2023Updated 3 years ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆34Oct 2, 2025Updated 10 months ago
- ☆13Nov 2, 2024Updated last year
- An automatic tool utilizing multi agent framework CrewAI and MCP for VASP calculation.☆111Oct 18, 2025Updated 9 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆12Sep 24, 2024Updated last year
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆32Jun 24, 2026Updated last month
- ☆27Apr 17, 2026Updated 3 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆89Jul 14, 2025Updated last year
- DFT dataset and machine learning models for high entropy alloys☆30Apr 19, 2024Updated 2 years ago
- Deep PXRD Crystallography with CDVAE.☆32Jun 27, 2025Updated last year
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- 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.
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- An overview of literature that discusses the use of machine learning for atomistic simulations☆44Apr 11, 2023Updated 3 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago
- ☆11Apr 2, 2024Updated 2 years ago
- CME-ChatGPT Material Explorer☆23Jul 10, 2025Updated last year
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 3 months ago
- ☆30Nov 12, 2025Updated 8 months ago
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- Generator of polynomial machine learning potentials☆22Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30Jun 8, 2026Updated 2 months ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- ☆12Feb 1, 2025Updated last year
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆26Sep 21, 2022Updated 3 years ago
- Computational tools for simulation of high-entropy alloy surfaces☆19Jun 17, 2025Updated last year
- ☆14Aug 23, 2025Updated 11 months ago
- Examples and utilities for molecular dynamics simulations☆16May 18, 2026Updated 2 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Space group equivariant crystal diffusion [NeurIPS 2025]☆26Apr 24, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆15Jul 17, 2023Updated 3 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 10 months ago
- Active learning for Record-Setting Alloy☆16Apr 26, 2025Updated last year
- Text-based modeling of materials.☆36Mar 12, 2026Updated 4 months ago
- A text-guided diffusion model for crystal structure generation☆80May 30, 2025Updated last year
- Fully automated end to end framework to extract data from complex charts and other figures in scientific literature.☆21Oct 30, 2022Updated 3 years ago
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated 10 months ago