petrusen / pomsimulatorLinks
Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters
☆12Updated 2 months 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 8 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- ☆25Updated 8 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated last month
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆26Updated this week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 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…☆17Updated 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
- Tools for machine learnt interatomic potentials☆33Updated last week
- ☆26Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 11 months ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- ☆17Updated 11 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated last month
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 9 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆25Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 3 months ago
- dataset augmentation for atomistic machine learning☆19Updated 2 weeks ago
- ☆22Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆13Updated 7 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 3 weeks ago