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) | 6.753 | 12.330 | 20.460 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.363 | 12.145 | 20.174 | 90.00 | 90.00 | 90.00 | -1102.182 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 6.545 | 12.096 | 20.105 | 90.00 | 90.00 | 90.00 | -127076.059 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 6.753 | 12.329 | 20.463 | 90.00 | 90.00 | 90.00 | -1097.229 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.348 | 12.226 | 20.142 | 90.00 | 90.00 | 90.00 | -1102.159 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.450 | 12.066 | 19.898 | 90.00 | 90.00 | 90.00 | -127076.311 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.663 | 12.424 | 19.834 | 90.00 | 90.00 | 90.00 | -1097.129 eV | 0.86% | 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.