espottesmith / MPcatLinks
An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.
☆13Updated last year
Alternatives and similar repositories for MPcat
Users that are interested in MPcat are comparing it to the libraries listed below
Sorting:
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 5 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆21Updated 2 months ago
- Automated Complex Generator☆14Updated last year
- 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
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆27Updated last year
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- A software for automating materials science computations☆33Updated 3 months ago
- Tools for machine learnt interatomic potentials☆42Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Chemical Data Science and Engineering - University of Toronto☆22Updated 2 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Depiction of Potential Energy Surfaces☆18Updated 3 months ago
- 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
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 7 months ago
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆23Updated this week
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated 9 months ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated last week
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated last week