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) | 6.721 | 10.579 | 22.911 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.984 | 10.487 | 22.679 | 90.00 | 90.00 | 90.00 | -1173.779 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 6.551 | 10.491 | 22.933 | 90.00 | 90.00 | 90.00 | -166802.828 kJ/mol | 0.58% | Download CIF |
| UMA Best | P212121 (19) | 6.854 | 10.609 | 22.849 | 90.00 | 90.00 | 90.00 | -1169.940 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.997 | 10.472 | 22.491 | 90.00 | 90.00 | 90.00 | -1173.733 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.554 | 10.478 | 22.789 | 90.00 | 90.00 | 90.00 | -166802.727 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.854 | 10.593 | 22.621 | 90.00 | 90.00 | 90.00 | -1169.775 eV | 0.56% | 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.