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The [PDB Ligand Expo](http://ligand-expo.rcsb.org/) contains ~30K small molecules that appear in the PDB. This would be a good set to ensure we have adequate coverage of chemical space, since these mo…
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Dear Prof. Lu, Thanks for your time for looking at this question.
1. Could you tell me is the DeepXDE is one type of PINN? But I didn't find any code about using control equation to describe the los…
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Hello! Thank you all for this amazing piece of code.
I would just like to know if it is possible to obtain the analytical gradient decomposed. In particular, I would like to know if the call:
`…
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Looking through parts of the code, and documentation I did not notice a way to implement a given atom with a charge (e.g Fe^+2). If I missed how to do this in the docs or code I apologize!
I know i…
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I would like to introduce the option to have input from ***Cube*** files essentially everywhere where input from *XSF* is possible. The reason is mainly that Cube is the standard output format for 3D …
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# New term label (required)
MHz X-ray microscopy
# Definition (required)
MHz X-ray microscopy was developed by Dr. Patrik Vagovic and team at the European XFEL (P. Vagovic, Optica 2019.). MHz…
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Cantera's [ThermoPhase class list](https://github.com/Cantera/cantera/tree/master/src/thermo) contains approximately 30-some classes, representing a range of phase-types. However, these classes also …
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reported by: @CloudyLex
we should look into this
```
Title:
Cosmic-ray and X-ray Heating of Interstellar Clouds and Protoplanetary Disks
Authors:
Glassgold, Alfred E.; Galli, Daniele; Padovani,…
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It's useful to have key quantities related to the separated and united atom limits. These include dispersion coefficients (C6, C8, C10, etc.) for homonuclear diatomics and (C9) triatomics. Data isn't …
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Many space groups have degenerate choices of origins. Some have only a small number (ie 2) possible origins. Whereas others have a continuum of origins along one or more axis. These are called polar s…