MatSciEdu / DSM-CORELinks
Data Science for Materials - Collection of Open Educational Resources
☆16Updated 5 months ago
Alternatives and similar repositories for DSM-CORE
Users that are interested in DSM-CORE are comparing it to the libraries listed below
Sorting:
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆17Updated this week
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Updated 5 months ago
- ☆20Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Updated last month
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆16Updated 2 weeks ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- An overview over chemical datasets and where to find them☆17Updated 2 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated last month
- A software for automating materials science computations☆34Updated last month
- Quick tools for materials chemistry☆19Updated last year
- Codebase to drive the Perovskite Automated Spin Coat Assembly Line (PASCAL) in the Fenning research group.☆19Updated 3 weeks ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated 2 years ago
- DFT dataset and machine learning models for high entropy alloys☆20Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated last week
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 3 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Phonons from ML force fields☆23Updated 5 months ago