Populate the molecular cloud library!

[babbush]

@TariniHardikar @kanavsetia @hsim13372 @jarrodmcc

Now that we have the alpha version of our cloud library up and running (thanks again to @Spaceenter who did a lot of work on this) we should start to add some more benchmarks. It would be nice to see a few different diatomics as well as atoms on the periodic table, the alkane series, and some triatomic energy surfaces for important molecules like water and ammonia. Some hydrogen lattices might be nice too. We should also try to get some larger systems including calculations in bigger basis sets and canonical benchmarks like the chromium dimer.

Again, part of the idea behind this library is to provide a set of canonical benchmarks so that we can compare calculations more easily in future research papers and part of the idea is to provide a precomputed molecular database for users who aren't experienced enough with electronic structure packages to converge the SCF calculations. Thus, I think this thread would also be an appropriate place for people to suggest molecular benchmarks they'd like to see added to the cloud library.

[kanavsetia]

Hi Ryan,
Sorry for the late reply. Tarini ran calculations for many molecules (and I think she also included couple of molecules from alkane, alkene, and alkyne series) and has been running calculations for hydrogen lattices. She has been trying few other things. So, I can talk to her and James and we can contribute the data that makes the most sense for OpenFermion.
Also, the implementation for the cloud library looks good. It is not completely straightforward, but we understand your constraints.

[jdwhitfield]

Over here, the test set we've been playing around with the AE6 and BH6 library (Lynch BJ, Truhlar DG (2003) J Phys Chem A 107:8996). The subset is designed to be representative of the larger Database/3 collection of atomization energies and barrier heights. As Kanav says, we've had a look at the implementation and we're discussing some of the design decision before cleaning and uploading our test cases.

[babbush]

Sounds great James. We'd love to hear thoughts on the implementation. Keep in mind that any data bucket which allows users to upload a large data file and also download that data file will surely invite security exploits in the form of people using the system for storage or sharing of content that is surely inappropriate for OpenFermion. So any system needs to involve a secure upload where we are able to audit the data prior to transferring things over to the public facing database. We were (unfortunately) also not able to easily configure a system where such secure uploads could be received in a safe way without us manually generating signed URLs. One could setup a server to facilitate this, which is something we might consider in the future if this feature is popular. If you have ideas on better ways to download the data, or to organize it, let us know!

[QuantumLeaves]

have you decided on a quality assurance (NIST repo standard ) and a propper way to store these for benchmarking and future usage ?

where do one upload to the molecular cloud library (I assume most here would prefer a https://cloud.google.com/ EssentialmolecularQloudlibrary)

[babbush]

I am not sure exactly what sort of "quality assurance" you have in mind but we have determined a reasonable way to store these. This is explained (along with instructions for uploading), here: https://github.com/quantumlib/OpenFermion/tree/master/cloud_library