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) | 7.915 | 33.760 | 7.487 | 90.00 | 97.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.726 | 27.290 | 7.657 | 90.00 | 103.92 | 90.00 | -1132.047 eV | 4.52% | Download CIF |
| MACE-OFF | P21/c (14) | 8.053 | 28.559 | 7.457 | 90.00 | 104.30 | 90.00 | -132525.710 kJ/mol | 3.51% | Download CIF |
| UMA Best | P21/c (14) | 7.890 | 33.508 | 7.309 | 90.00 | 98.25 | 90.00 | -1125.663 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.723 | 31.093 | 7.476 | 90.00 | 116.98 | 90.00 | -1130.947 eV | 3.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.766 | 32.681 | 7.320 | 90.00 | 117.62 | 90.00 | -132525.628 kJ/mol | 3.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.853 | 33.364 | 7.372 | 90.00 | 98.43 | 90.00 | -1125.591 eV | 0.63% | 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.