enze-chen / mi-book-2021Links
Jupyter Book source files for MSD summer research internship.
☆17Updated 2 years ago
Alternatives and similar repositories for mi-book-2021
Users that are interested in mi-book-2021 are comparing it to the libraries listed below
Sorting:
- A program to automatically generate volcano plots for catalysis.☆13Updated 7 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years 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
- ☆20Updated last year
- ☆26Updated last month
- ☆25Updated 8 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
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Input script for Monte Carlo (GCMC) simulations☆18Updated 10 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- Course repository for 06-623☆13Updated 5 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 2 months ago
- A graph database tool for experimental data in materials science and chemistry.☆19Updated 6 months ago
- An overview over chemical datasets and where to find them☆17Updated last year
- ☆10Updated 4 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated last month
- A software for automating materials science computations☆31Updated last month
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆25Updated this week
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- ☆16Updated 2 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 3 months ago
- ☆17Updated 3 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 9 months ago
- ☆22Updated 2 years ago