ABCrystal 1.0 (Preview) available!

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Citation

When you use ABCrystal in your work, I will appreciate you if you can cite the following publications:

Zhang, J.; Dolg, M. Global Optimization of Rigid Molecular Clusters by the Artificial Bee Colony Algorithm. Phys. Chem. Chem. Phys. 2016, 18, 3003-3010.

If you use the automatic atom typing algorithm with graph representation learning in topgen, please cite:

Zhang, J. Atom Typing Using Graph Representation Learning: How Do Models Learn Chemistry? J. Chem. Phys. 2022, 156, 204108.

ABCrystal has used spglib for space group detection. Please cite the following paper:

“Spglib: a software library for crystal symmetry search”, Atsushi Togo and Isao Tanaka, https://arxiv.org/abs/1808.01590 (written at version 1.10.4).

What can ABCrystal do?

ABCrystal is a light-weighted but powerful program for atomic and molecular crystal structure predictions. In one sentence, with a molecular structure and its Z, ABCrystal will give you a set of possible crystal structures (both atomic positions and cell are optimized) under specified pressure and crystal family in several seconds or hours by itself without any third-party software.

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Copyright and disclaimer

ABCrystal is Copyright © 2024-2024 Jun Zhang. ABCrystal is free of charge to non-profit academic use. The use of ABCrystal in commercial packages is not allowed without a prior written commercial license agreement.

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