petrusen / pomsimulatorLinks
Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters
☆12Updated 3 weeks ago
Alternatives and similar repositories for pomsimulator
Users that are interested in pomsimulator are comparing it to the libraries listed below
Sorting:
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 6 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 11 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated 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 last year
- ☆25Updated 6 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Tools for machine learnt interatomic potentials☆28Updated last week
- rNets: A standalone package to visualize reaction networks☆16Updated 7 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated last month
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- Python interface for the zeo++ package☆10Updated 9 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 6 months ago
- ☆26Updated last week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 months ago
- ☆22Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- Quick tools for materials chemistry☆17Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 6 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated this week
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆21Updated 2 months ago
- ☆13Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated this week