A software for automating materials science computations
☆37Apr 20, 2026Updated last month
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☆16Mar 27, 2025Updated last year
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 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
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- 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.
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 2 months ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆42Mar 27, 2026Updated last month
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- UF3: a python library for generating ultra-fast interatomic potentials☆71Feb 26, 2026Updated 2 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- An overview of literature that discusses the use of machine learning for atomistic simulations☆44Apr 11, 2023Updated 3 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 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.
- 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 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆45Sep 4, 2025Updated 8 months ago
- Library for computing anisotropy extension to SOAP descriptors☆11May 12, 2026Updated last week
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 3 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆84Apr 15, 2026Updated last month
- Interface package for featurizing atomic structures☆42Nov 3, 2023Updated 2 years ago
- ☆12Apr 14, 2026Updated last month
- Bayesian optimization for chemistry☆19Mar 20, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated last week
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆40Oct 25, 2023Updated 2 years ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆13Apr 27, 2026Updated 3 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆247May 11, 2026Updated last week
- Create new MOFs by combining generative AI and simulation on HPC☆29Mar 20, 2026Updated 2 months ago
- Simmate: a full-stack framework for chemistry research.☆38Updated this week
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 8 months ago
- Building blocks for scientific data pipelines☆43May 11, 2026Updated last week
- Python interface for Enhanced Monte Carlo (EMC)☆23Apr 27, 2026Updated 3 weeks 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.
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- Modelling the new Lead-Copper apatite proposed room temperature supeconductor☆32Aug 8, 2023Updated 2 years ago
- ☆11Sep 16, 2024Updated last year
- Repository for material from the 2020 MC/MD Summer Workshop☆14Jul 12, 2024Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Apr 29, 2026Updated 3 weeks ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 8 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆49Updated this week