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) | 8.600 | 11.589 | 11.243 | 90.00 | 109.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.203 | 11.054 | 10.652 | 90.00 | 108.25 | 90.00 | -695.200 eV | 2.51% | Download CIF |
| MACE-OFF | P21/c (14) | 8.300 | 11.275 | 10.813 | 90.00 | 108.52 | 90.00 | -82954.984 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 8.594 | 11.583 | 11.235 | 90.00 | 109.21 | 90.00 | -690.352 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.164 | 11.112 | 10.729 | 90.00 | 108.44 | 90.00 | -695.169 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.229 | 11.279 | 10.527 | 90.00 | 104.79 | 90.00 | -82954.927 kJ/mol | 2.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.505 | 11.555 | 11.314 | 90.00 | 107.70 | 90.00 | -690.094 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.