A software for automating materials science computations
☆41Aug 25, 2026Updated 2 months ago
Alternatives and similar repositories for mispr
Users that are interested in mispr are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python package for LAMMPS analysis tools☆18Mar 27, 2025Updated last year
- The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.☆13Apr 15, 2023Updated 3 years ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆16Nov 15, 2023Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 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.
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Machine learning package for data-driven modeling and simulation of particle systems, materials, and complex fluids (interfaces with LAMM…☆10Apr 7, 2026Updated 6 months ago
- ☆12Sep 21, 2026Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆74Oct 23, 2026Updated last week
- Simmate: a full-stack framework for chemistry research.☆37Oct 22, 2026Updated last week
- An overview of literature that discusses the use of machine learning for atomistic simulations☆44Apr 11, 2023Updated 3 years ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆24Aug 27, 2024Updated 2 years ago
- Further development of FINALES☆15Mar 6, 2026Updated 7 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆44Oct 23, 2026Updated last week
- The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) ba…☆12Oct 9, 2024Updated 2 years ago
- Materials Acceleration Platform Center at BAM☆13Jun 15, 2026Updated 4 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆32Sep 8, 2024Updated 2 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated 2 years ago
- Jupyter Book source files for MSD summer research internship.☆23Jul 6, 2023Updated 3 years ago
- A Multi-Modal, Multi-Energy MS2 Spectral Library☆14Oct 20, 2026Updated last week
- A general parser for VASP☆16Updated this week
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆32Aug 5, 2020Updated 6 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.
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated last year
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆98Oct 7, 2026Updated 3 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆46Sep 4, 2025Updated last year
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆15Nov 17, 2023Updated 2 years ago
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions …☆12May 9, 2024Updated 2 years ago
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆29Oct 5, 2026Updated 3 weeks ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated 3 weeks ago
- The core of the SEAMM environment and graphical interface.☆17Updated this week
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆88Jan 22, 2026Updated 9 months 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.
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- CGCNN for inorganic solid materials☆13Sep 7, 2025Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Oct 10, 2026Updated 2 weeks ago
- 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
- A collection of molecular optimisers and property calculators for use with stk.☆24Oct 14, 2026Updated 2 weeks ago