deepmaterials / slmatLinks
SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
☆20Updated 2 months ago
Alternatives and similar repositories for slmat
Users that are interested in slmat are comparing it to the libraries listed below
Sorting:
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 4 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Quick tools for materials chemistry☆17Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 5 months ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- ☆26Updated 2 weeks 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 collection of files related to machine learning force fields☆21Updated last year
- Phonons from ML force fields☆22Updated 3 weeks ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆12Updated last month
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 8 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆43Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 3 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 3 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 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
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated last month
- python workflow toolkit☆40Updated 2 weeks ago