Published August 14, 2016
| Version v0.2.0
Software
Open
CASMcode: v0.2.0
Authors/Creators
Contributors
Contact person (3):
- 1. University of California, Santa Barbara
- 2. University of Michigan
Description
This release of CASM includes:
- 'casm-learn', a Python program which uses scikit-learn and deap to fit effective cluster interactions (ECI).
- Semi-Grand canonical Monte Carlo calculations
- general bug fixes and documentation improvements
Files
CASMcode-v0.2.0.zip
Files
(2.3 MB)
| Name | Size | Download all |
|---|---|---|
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md5:dbcbffe55af072a6155389cfdac73d61
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2.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/prisms-center/CASMcode/tree/v0.2.0 (URL)
References
- CASM, v0.2.0 (2016). Available from https://github.com/prisms-center/CASMcode. doi:[include doi here]
- J. C. Thomas, A. Van der Ven, Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles, Physical Review B, 88, 214111 (2013).
- B. Puchala, A. Van der Ven, Thermodynamics of the Zr-O system from first-principles calculations, Physical Review B, 88, 094108 (2013).
- A. Van der Ven, J. C. Thomas, Q. Xu, J. Bhattacharya "Linking the electronic structure of solids to their thermodynamic and kinetic properties", Mathematics and Computers in Simulation, 80(7) 1393-1410 (2010).