Qiang Zhu

LBFGS optimizer

3

Although I know most of people use ADAM or SGD for the optimization of weight in NN. However, for some small NN architecture, the optimization method with line search (e.g.,...

I like the viewergrid function very much. However, I wonder if you can let 3Dmol show subplots with different width ratios. Something like the following link https://matplotlib.org/3.1.1/gallery/userdemo/demo_gridspec03.html#sphx-glr-gallery-userdemo-demo-gridspec03-py

Implement the image conversion

4

To represent the molecular crystal into an image.

It is somewhat related to https://pubs.rsc.org/en/content/articlelanding/2018/CE/c8ce00454d Will check if it is easy to implement so that we don't need to rebuild the wheel. @kevinparrish1 Can you help on this? Is...

[P1, P2, Pg, Pgg] + [t, -1, g, 2_1]

To create the model within the PBC constraints. http://www.tulane.edu/~sanelson/eens211/twinning.htm http://www.galleries.com/minerals/twins.htm

Now, we only detect the space group symmetry for the given structure. Need to extend it to layer group.

Based on a private discussion with In-Ho Lee

Support the packing of polymeric crystals

1

https://aip.scitation.org/doi/pdf/10.1063/1.4897337 Will do something similar to here.