molmd / misprLinks
A software for automating materials science computations
☆33Updated 3 months ago
Alternatives and similar repositories for mispr
Users that are interested in mispr are comparing it to the libraries listed below
Sorting:
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- ☆25Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 5 months ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 10 months ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- ☆27Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- Tools for machine learnt interatomic potentials☆42Updated this week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated last week
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- Alchemical machine learning interatomic potentials☆33Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 3 weeks ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Updated 2 years ago
- Split a MOF into its building blocks.☆25Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago