Software Open Access
Solving the inverse materials design problem with alchemical chirality
Guido Falk von Rudorff;
O. Anatole von Lilienfeld
Dataset for Solving the inverse materials design problem with alchemical chirality (https://arxiv.org/abs/2008.02784).
Files
(427.5 kB)
| Name | Size | |
|---|---|---|
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inp.mol2
md5:2c89805b051365e02b554f52b057fd71 |
2.0 kB | Download |
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inp.xyz
md5:e9c1230c40fceec29ae8152353f88d6d |
906 Bytes | Download |
|
PBE.txt
md5:ccdd4fec18f374ebdb88b83099a1344f |
69.5 kB | Download |
|
PBE0.txt
md5:118152d26950d7c7e1cd547833eef1a0 |
69.5 kB | Download |
|
PM6.txt
md5:1f5dd2182b61d9e2db78c9e804abef8f |
48.0 kB | Download |
|
rankBN.py
md5:220ed0eb6eff4e97a6a89fb5c6c5520f |
15.3 kB | Download |
|
reference.csv
md5:c2cdcfcfaadf1ce39dad5c813d979e38 |
110.5 kB | Download |
|
UFF.txt
md5:a7cbfa38deb36eda7df099e75f6cf769 |
48.0 kB | Download |
|
xTB.txt
md5:80e3a631f7eeb481ce412e932f7ad339 |
63.8 kB | Download |
arxiv:2008.02784
104
928
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 104 | 104 |
| Downloads | 928 | 928 |
| Data volume | 86.1 MB | 86.1 MB |
| Unique views | 96 | 96 |
| Unique downloads | 275 | 275 |
Indexed in
- Publication date:
- August 21, 2020
- DOI:
-
- Grants:
-
European Commission:
- QML - Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy (772834)
-
Big Data for Computational Chemistry: Unified machine learning and sparse grid combination technique for quantum based molecular design (407540_167186)
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From atomistic exploration of chemical compound space towards bio-molecular design: Quantum mechanical rational compound design (QM-RCD) (PP00P2_138932)
- Sampling chemical space with alchemical perturbation theory (200021_175747)
- License (for files):
- Creative Commons Attribution 4.0 International