MatSciEdu / DSM-CORELinks
Data Science for Materials - Collection of Open Educational Resources
☆15Updated 2 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:
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 2 weeks ago
- ☆20Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 2 months ago
- ☆21Updated this week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated 2 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated this week
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆11Updated 7 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 11 months ago
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516☆36Updated last month
- Calculation of vibrational spectra with quantum nuclear motion☆11Updated 8 months ago
- Reproduction of CGCNN with fine-tuning for predicting material properties☆17Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 6 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆27Updated last month
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆29Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆12Updated 2 months ago
- Phonons from ML force fields☆20Updated last month
- ☆26Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 6 months ago
- A software for automating materials science computations☆30Updated last month