Dataset Open Access
Alexandria Library
Ghahremanpour, Mohammad Mehdi; van Maaren, Paul; van der Spoel, David
The Alexandria library is as an open access quantum-chemical database
of molecular optimized geometries, frequencies, thermochemistry, polarizability and molecular electric moments
for organic and inorganic molecules. The name
Alexandria highlights that we aim to collect all
knowledge in the world, old and new, on molecular properties, just
like the legendary library of Alexandria, since availability of data rapidly declines with time.This library will assist systematic development and training of empirical
force fields for a broad range of molecules.
The Swedish research council is acknowledged for financial support to DvdS (grant 2013-5947) and for grants of computer time (SNIC2015-16-33, SNIC2016-34-44) through the High Performance Computing Center North in Umeå, Sweden.
Files
(2.9 GB)
| Name | Size | |
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AlexandriaLib.tar.gz
md5:8b4404d3c0a7894b3e1b4432b5579937 |
2.9 GB | Download |
2,527
222
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 2,527 | 479 |
| Downloads | 222 | 140 |
| Data volume | 656.3 GB | 399.6 GB |
| Unique views | 2,396 | 446 |
| Unique downloads | 162 | 119 |
Indexed in
- Publication date:
- October 8, 2017
- DOI:
-
- Keyword(s):
- Computational Chemistry Quantum Mechanics Molecular Simulation Empirical Force Fields
- License (for files):
- Creative Commons Attribution 4.0 International