Software & DataBase
my personal Github account: https://github.com/leslie-zheng
Embedded Files
Codes (developing and/or Testing)
Codes (developing and/or Testing)
2. MatCalc: A python library for calculating materials properties from the PES. (contributor/developer)
2. MatCalc: A python library for calculating materials properties from the PES. (contributor/developer)
Usages: This code was developed by Runze Liu, a Ph.D. student under the supervision of Prof. Shyue Ping Ong at UCSD. I contribute the lattice dynamics (Pheasy) and thermal conductivity (FourPhonon).
3. Pheasy: a lattice dyanmics code, all order force constants and finite-temperature phonons
3. Pheasy: a lattice dyanmics code, all order force constants and finite-temperature phonons
Usages: This code was developed by Changpeng Lin, a Ph.D. student under the supervision of Prof. Nicola Marzari at EPFL. It is available upon request by contacting him directly. link
4. ODHFO: Off-diagonal terms of heat flux operator: 3ph and 4ph scatterings
4. ODHFO: Off-diagonal terms of heat flux operator: 3ph and 4ph scatterings
Usages: The in-house codes will be available upon reasonable request.
5. Alamode_tool: Force_constants converting script
5. Alamode_tool: Force_constants converting script
Usages: The in-house codes will be available upon reasonable request.
CODES for my research:
CODES for my research:
- DFT code
VASP, QE, Abinito
2. Machine Learning codes:
2. Machine Learning codes:
MACE, M3GNET, CHAGNET, MLIP and NEP
3. Lattice Dynamics codes
3. Lattice Dynamics codes
ALAMODE, PHEASY, ShengBTE, FOURPHONON, Phonopy, Phono3py, TDEP, My in-house code.
4. High-throughput Codes:
4. High-throughput Codes:
Fireworks, atomate2, jobflows, emmet, pymatgen
5. Database
5. Database
Materials Project, MongoDB
6. Computer Language:(proficiency)
6. Computer Language:(proficiency)
C++, FORTRAN, python, C, shell script
Materials DataBase (Contributing and/or Using)
Materials DataBase (Contributing and/or Using)
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