Pinned

1. Neural-Network-Models-for-Chemistry Neural-Network-Models-for-Chemistry Public

   A collection of Nerual Network Models for chemistry

   46 7

2. CVHD_tutorial CVHD_tutorial Public

   Collective Variable HyperDynamics install manual

   xBase 2

3. pyqeq.py pyqeq.py

   1

   import numpy as np

   2

   from scipy.special import erf

   3

   4

   def get_parameters(qeqfile):

   5

       eV = 3.67493245e-2

4. DNAcode DNAcode Public

   Some codes make the operation parameter

   Jupyter Notebook 1 3

5. pyqeq pyqeq Public

   simple implementation code with Qeq

   Python 4

6. SYMMFUNC SYMMFUNC Public

   simple symmetry function implementation

   Python