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I'm trying to calculate the lattice energy of a molecular crystal, here using benzene as an example. The code below calculates one energy for the whole unit cell and another for a monomer in a much l…
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Ok, here's an idea,
# The MEGA Molecular Assembler
## Features
* Multiple crafts of the same recipe in parallel
* Ability to use Acceleration Cards to speed up these crafts
## Possible ways to …
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Hey Graphium community,
I'm training a bunch of models with different featurizers and I came into understanding that there seems to be no support of global molecular features (properties) within th…
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**Is your feature request related to a problem? Please describe.**
Within existing quantity [Mass](https://github.com/angularsen/UnitsNet/blob/master/Common/UnitDefinitions/Mass.json) there is no uni…
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Summary of request: Modify the information in an existing ROR record
Name of organization: Veneto Institute of Molecular Medicine Home
ROR ID: https://ror.org/0048jxt15
Which part of the record n…
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Hi diann team,
can I get protein molecular weight from Diann output file?
Thanks,
Jing
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Hello,
I'm starting using SHARC and after managing to make both SHARC and ORCA to work together the interface seemed to work correctly. Once the ORCA calculation terminated normally and orca_2mkl w…
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This is a PR https://github.com/openMetadataInitiative/openMINDS_controlledTerms/pull/259 from the controlledTerms-repo. I will need to go through the terms and see if any have been added. Additionall…
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Traceback (most recent call last):
File "C:\Program Files\Blender Foundation\Blender 4.1\4.1\scripts\modules\addon_utils.py", line 444, in enable
mod.register()
File "C:\Users\shubh\AppData…
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SimSim_Molecular/molecular_tests/test_sp3space.cpp:95:12: error: ‘invsqrt3’ is used uninitialized [-Werror=uninitialized]
95 | double invsqrt3 = 1/invsqrt3;
should be: double invsqrt3 = 1.0/s…