deepmaterials / slmatLinks
SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
☆20Updated 3 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☆15Updated 5 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆26Updated this week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 weeks ago
- Quick tools for materials chemistry☆19Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 10 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
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆26Updated 2 years ago
- A software for automating materials science computations☆31Updated 3 months ago
- Tools for machine learnt interatomic potentials☆37Updated this week
- ☆17Updated 5 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 2 months ago
- Phonons from ML force fields☆23Updated 2 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 9 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
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated last week
- ☆18Updated 6 years ago
- Tracking citations of atomistic simulation engines☆24Updated this week
- Depiction of Potential Energy Surfaces☆17Updated 11 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago