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) | 22.006 | 5.769 | 33.020 | 90.00 | 118.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.806 | 5.687 | 32.998 | 90.00 | 118.55 | 90.00 | -2464.209 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 21.612 | 5.638 | 32.261 | 90.00 | 117.96 | 90.00 | -287054.951 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 22.010 | 5.769 | 33.023 | 90.00 | 118.04 | 90.00 | -2452.740 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.719 | 5.882 | 32.969 | 90.00 | 119.24 | 90.00 | -2465.276 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.695 | 5.646 | 32.043 | 90.00 | 118.38 | 90.00 | -287054.941 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.508 | 5.734 | 32.904 | 90.00 | 119.23 | 90.00 | -2452.557 eV | 0.65% | 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.