From owner-chemistry@ccl.net Sun Feb  5 21:08:01 2023
From: "Raphael Robidas raphael%a%calcus.cloud" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL:G: Cloud-based quantum chemistry web platform for better education
Message-Id: <-54848-230205173839-30797-nPD/khVp4tlhi7voi2hl4w===server.ccl.net>
X-Original-From: "Raphael  Robidas" <raphael]*[calcus.cloud>
Date: Sun, 5 Feb 2023 17:38:38 -0500


Sent to CCL by: "Raphael  Robidas" [raphael ~ calcus.cloud]
Dear colleagues,

I would like to present a cloud-based platform that I have been creating.

Last year, we published an open-source quantum chemistry web platform called CalcUS
(github.com/cyllab/CalcUS, 10.1021/acs.jcim.1c01502). In a nutshell, it acts as interface and
management tool for quantum calculations using ORCA, Gaussian or xtb. It was designed to be used
both in education and in research. It needs to be installed and run locally using Docker, which can
be problematic in some settings. We thus envisioned a cloud-based version of the platform which
would provide easy access to fast semi-empirical calculations through the use of the open-source
xtb package (github.com/grimme-lab/xtb). In particular, the platform seems like a better way of
teaching quantum chemistry applied to organic systems and reactions. I would be interested in
hearing your thoughts about the project in order to better guide future progress.

I have presented a showcase with Prof Anatoli Korkin, which you can view here:
https://youtu.be/G_roFlSfv3Q

You can try out the platform for yourself too: https://calcus.cloud

Cheers!

Raphael Robidas

raphael (at) calcus.cloud