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) | 10.834 | 11.793 | 14.565 | 90.00 | 116.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.437 | 11.580 | 14.916 | 90.00 | 116.40 | 90.00 | -1160.651 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 10.539 | 11.784 | 14.327 | 90.00 | 116.12 | 90.00 | -136954.671 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 10.831 | 11.798 | 14.569 | 90.00 | 116.54 | 90.00 | -1156.847 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.439 | 11.593 | 14.958 | 90.00 | 117.45 | 90.00 | -1160.650 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.562 | 11.846 | 14.280 | 90.00 | 116.97 | 90.00 | -136954.651 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.801 | 11.992 | 14.531 | 90.00 | 117.72 | 90.00 | -1156.755 eV | 0.48% | 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.