HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 9.246 | 10.077 | 23.481 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.946 | 9.846 | 23.893 | 90.00 | 90.00 | 90.00 | -1446.685 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 9.187 | 9.963 | 22.774 | 90.00 | 90.00 | 90.00 | -151918.588 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 9.248 | 10.082 | 23.485 | 90.00 | 90.00 | 90.00 | -1443.031 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.873 | 9.618 | 24.188 | 90.00 | 90.00 | 90.00 | -1446.929 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.306 | 9.674 | 23.120 | 90.00 | 90.00 | 90.00 | -151918.412 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.326 | 9.831 | 23.765 | 90.00 | 90.00 | 90.00 | -1442.717 eV | 0.75% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.