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) | 6.618 | 7.471 | 23.109 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.671 | 7.127 | 22.783 | 90.00 | 90.00 | 90.00 | -735.780 eV | 1.14% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.615 | 7.455 | 23.015 | 90.00 | 90.00 | 90.00 | -88841.137 kJ/mol | 0.11% | Download CIF |
| UMA | P212121 (19) | 6.677 | 7.488 | 23.127 | 90.00 | 90.00 | 90.00 | -731.821 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.774 | 7.113 | 22.428 | 90.00 | 90.00 | 90.00 | -735.684 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.779 | 7.302 | 22.444 | 90.00 | 90.00 | 90.00 | -88841.150 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.880 | 7.406 | 22.604 | 90.00 | 90.00 | 90.00 | -731.745 eV | 1.17% | 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.