Unstable Crystallographic & Molecular Structures for Machine Learning of System Energies

- Augmented-QM9 molecular structures at unstable positions -- augm-qm9-{train,test,valid}.json- Periodic crystal structures at unstable positions -- periodic-al-cu-crystal.json- Finite-sized crystal structures at unstable positions -- scaled-finite-crystal-{train,test,valid}.json- Finite-sized crystal structures (stable positions only) -- scaled-stable-crystal.json