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) | 3.864 | 10.384 | 24.342 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.823 | 8.975 | 19.914 | 90.00 | 90.00 | 90.00 | -631.190 eV | 9.43% | Download CIF |
| MACE-OFF | P212121 (19) | 3.658 | 10.352 | 25.113 | 90.00 | 90.00 | 90.00 | -80177.190 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 4.013 | 10.231 | 23.991 | 90.00 | 90.00 | 90.00 | -626.862 eV | 1.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.827 | 8.975 | 19.901 | 90.00 | 90.00 | 90.00 | -631.191 eV | 9.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.934 | 9.683 | 23.710 | 90.00 | 90.00 | 90.00 | -80825.488 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.001 | 9.795 | 23.895 | 90.00 | 90.00 | 90.00 | -627.278 eV | 1.84% | 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.