molmd / misprLinks
A software for automating materials science computations
☆33Updated last month
Alternatives and similar repositories for mispr
Users that are interested in mispr are comparing it to the libraries listed below
Sorting:
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- ☆25Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- 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
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 2 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- ☆27Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated 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…☆18Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated this week
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- A fully featured ASE calculator for xTB☆21Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week