Popular repositories Loading

1. ASAP ASAP Public

   ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

   Python 149 29

2. cace cace Public

   Python 91 23

3. ML-in-chemistry-101 ML-in-chemistry-101 Public

   The course materials for "Machine Learning in Chemistry 101"

   Jupyter Notebook 81 19

4. ab-initio-thermodynamics-of-water ab-initio-thermodynamics-of-water Public

   “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti

   Jupyter Notebook 27 12

5. Compute-absolute-Gibbs-free-energy Compute-absolute-Gibbs-free-energy Public

   This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations using the thermodynamic integration method.

   Jupyter Notebook 20 6

6. MLP-highP-H MLP-highP-H Public

   Jupyter Notebook 17 2