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 | P212121 (19) | 9.346 | 14.504 | 18.094 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.729 | 15.031 | 17.734 | 90.00 | 90.00 | 90.00 | -1650.177 eV | 2.04% | Download CIF |
| MACE-OFF | P212121 (19) | 9.234 | 14.389 | 17.890 | 90.00 | 90.00 | 90.00 | -170441.562 kJ/mol | 0.52% | Download CIF |
| UMA Best | P212121 (19) | 9.348 | 14.506 | 18.097 | 90.00 | 90.00 | 90.00 | -1647.196 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.633 | 15.316 | 17.522 | 90.00 | 90.00 | 90.00 | -1650.531 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.250 | 14.646 | 17.289 | 90.00 | 90.00 | 90.00 | -170441.634 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.301 | 14.487 | 17.942 | 90.00 | 90.00 | 90.00 | -1646.934 eV | 0.24% | 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.