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) | 14.586 | 15.809 | 9.188 | 90.00 | 100.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.491 | 15.726 | 9.171 | 90.00 | 100.17 | 90.00 | -1394.518 eV | 0.29% | Download CIF |
| MACE-OFF | P21/c (14) | 14.337 | 15.534 | 8.995 | 90.00 | 101.81 | 90.00 | -139964.140 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 14.590 | 15.815 | 9.190 | 90.00 | 100.90 | 90.00 | -1388.275 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.773 | 15.659 | 8.858 | 90.00 | 97.25 | 90.00 | -1394.521 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.639 | 15.409 | 8.767 | 90.00 | 100.99 | 90.00 | -139964.165 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.062 | 15.719 | 8.909 | 90.00 | 100.31 | 90.00 | -1388.178 eV | 1.20% | 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.