espottesmith / MPcat
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 9 months ago
Alternatives and similar repositories for MPcat:
Users that are interested in MPcat are comparing it to the libraries listed below
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 2 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- ☆26Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆16Updated 3 months ago
- rNets: A standalone package to visualize reaction networks☆14Updated 3 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated 3 months ago
- ☆20Updated last year
- ☆14Updated 6 months ago
- ☆21Updated 2 months ago
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆16Updated 6 months ago
- Depiction of Potential Energy Surfaces☆11Updated 3 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- Shared repo for trajectory analysis and infrastructure development☆16Updated 11 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 3 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 2 months ago
- ☆16Updated 3 months ago
- A template for Python packages. Developed by the @quantum-accelerators☆13Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆20Updated this week
- Tracking citations of atomistic simulation engines☆19Updated this week
- Alchemical machine learning interatomic potentials☆13Updated 2 months ago
- ☆17Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆30Updated 9 months ago
- Software for evaluating pareto-optimal synthesis pathways☆26Updated 7 months ago
- ☆10Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 5 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 3 months ago
- A software for automating materials science computations☆30Updated 6 months ago