LopezGroup-ICIQ / amuseLinks
Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
☆23Updated 8 months ago
Alternatives and similar repositories for amuse
Users that are interested in amuse 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
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 3 weeks ago
- A collection of files related to machine learning force fields☆21Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 3 weeks ago
- ☆36Updated 6 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 months ago
- Active Learning for Machine Learning Potentials☆56Updated last year
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Updated 2 months ago
- A fully featured ASE calculator for xTB☆21Updated 9 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 8 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…☆18Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 months ago
- Tools for machine learnt interatomic potentials☆33Updated this week
- ☆26Updated last week
- rNets: A standalone package to visualize reaction networks☆16Updated 9 months ago
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 4 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last week
- ☆23Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆14Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- ☆23Updated last month
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year