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 | P21/c (14) | 11.130 | 14.040 | 11.180 | 90.00 | 90.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.061 | 13.929 | 11.113 | 90.00 | 90.67 | 90.00 | -1152.713 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 10.476 | 12.329 | 10.356 | 90.00 | 95.75 | 90.00 | -115249.972 kJ/mol | 4.71% | Download CIF |
| UMA Best | P21/c (14) | 11.113 | 14.028 | 11.165 | 90.00 | 90.58 | 90.00 | -1149.467 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.092 | 13.798 | 10.992 | 90.00 | 92.23 | 90.00 | -1152.263 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.957 | 13.591 | 10.772 | 90.00 | 90.39 | 90.00 | -116802.356 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.109 | 13.805 | 11.074 | 90.00 | 90.20 | 90.00 | -1149.388 eV | 0.51% | 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.