https://github.com/phasesresearchlab

Data generation

• Machine learning: SIPFENN (Structure-Informed Prediction of Formation Energy using Neural Networks)
  https://phaseslab.com/sipfenn
• DFTTK: DFT Tool Kit

Data processing

• PyCalphad.org: Models and calculations of properties
• ESPEI.org
  • Extensible Self-optimizing Phase Equilibria Infrastructure
  • Evaluation of model parameters
• PDUQ.readthedocs.io: Uncertainty quantification

Open source for the community to build on

DFTTK:

https://github.com/phasesresearchlab/dfttk

www.DFTTK.org

PyCalphad:

https://github.com/pycalphad/pycalphad

https://pycalphad.org/

ESPEI

https://github.com/phasesresearchlab/espei

https://espei.org

YouTube videos

https://www.youtube.com/playlist?list=PL3dAnZIN7qj0lRZUS0RQvP1kzNTJrPD1i