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) | 10.293 | 9.920 | 7.461 | 90.00 | 99.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.063 | 9.867 | 7.404 | 90.00 | 100.59 | 90.00 | -492.502 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 9.411 | 8.948 | 7.409 | 90.00 | 100.03 | 90.00 | -67743.368 kJ/mol | 3.19% | Download CIF |
| UMA Best | P21/c (14) | 10.299 | 9.987 | 7.488 | 90.00 | 99.82 | 90.00 | -489.592 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.015 | 9.849 | 8.780 | 90.00 | 95.09 | 90.00 | -492.666 eV | 7.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.403 | 9.756 | 7.565 | 90.00 | 95.79 | 90.00 | -68242.045 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.285 | 9.969 | 7.605 | 90.00 | 100.55 | 90.00 | -489.494 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.