Uses chgnet (https://github.com/CederGroupHub/chgnet) and airsspy (https://github.com/zhubonan/airsspy) to roughly predict new plastic crystal compositions before running DFT
work in progress still a bit rough...
badw/plastic-crystal-predictor
Uses chgnet (https://github.com/CederGroupHub/chgnet) and airsspy (https://github.com/zhubonan/airsspy) to roughly predict new plastic crystal compositions before running DFT
Python