Using the two CIF files and the Materials Project HTML page, build a single JSON “polymorph fingerprint”…

Using the two CIF files and the Materials Project HTML page, build a single JSON “polymorph fingerprint”…: a task in SkillNet-Gym (Harbor dataset). For each structure, compute: - space group symbol and number via SpacegroupAnalyzer , - crystal system via SpacegroupAnalyzer , - density (…

The task

For each structure, compute: - space group symbol and number via `SpacegroupAnalyzer`, - crystal system via `SpacegroupAnalyzer`, - density (`struct.density`), - volume (`struct.volume`), - mean Si–O bond length estimated from local environments: for every Si site, use `CrystalNN().get_nn_info` to collect neighbor O…

Part of zjunlp/SkillNet-Gym.