enze-chen / mi-book-2022
Jupyter Book source files for 2022 MSD summer research internship.
☆12Updated last year
Alternatives and similar repositories for mi-book-2022:
Users that are interested in mi-book-2022 are comparing it to the libraries listed below
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 2 months ago
- An overview over chemical datasets and where to find them☆17Updated last year
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 7 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆21Updated this week
- ☆17Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆17Updated 6 months ago
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated this week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated 11 months ago
- ☆21Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 3 months ago
- ☆26Updated last month
- A fully featured ASE calculator for xTB☆16Updated 3 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 8 months ago
- ☆20Updated 9 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated 10 months ago
- Quick tools for materials chemistry☆15Updated 8 months ago
- Shared repo for trajectory analysis and infrastructure development☆17Updated 11 months ago
- A software for automating materials science computations☆30Updated 2 weeks ago
- A graph database tool for experimental data in materials science and chemistry.☆16Updated last month
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated 11 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆30Updated 10 months ago
- Tracking citations of atomistic simulation engines☆19Updated this week
- ☆11Updated last year
- ☆19Updated 2 weeks ago
- Depiction of Potential Energy Surfaces☆11Updated 4 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆10Updated 7 months ago