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

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

work in progress still a bit rough...