MatSciEdu / DSM-CORELinks
Data Science for Materials - Collection of Open Educational Resources
☆15Updated last week
Alternatives and similar repositories for DSM-CORE
Users that are interested in DSM-CORE are comparing it to the libraries listed below
Sorting:
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated last year
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆12Updated 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…☆13Updated 7 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- ☆20Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated 9 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆11Updated 7 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆30Updated 3 months ago
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated 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
- dataset augmentation for atomistic machine learning☆17Updated 2 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated last month
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- ☆17Updated 3 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated 2 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 2 months ago
- A fully featured ASE calculator for xTB☆20Updated 8 months ago
- Phonons from ML force fields☆21Updated 2 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 3 weeks ago
- ☆26Updated 3 weeks ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆22Updated 6 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆26Updated this week
- ☆25Updated 7 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year