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) | 8.208 | 13.096 | 13.650 | 90.00 | 100.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.655 | 12.951 | 13.494 | 90.00 | 98.74 | 90.00 | -920.758 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.291 | 12.639 | 13.091 | 90.00 | 99.30 | 90.00 | -142647.925 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 8.208 | 13.109 | 13.665 | 90.00 | 100.65 | 90.00 | -917.952 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.651 | 12.978 | 13.494 | 90.00 | 98.70 | 90.00 | -920.752 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.296 | 12.733 | 12.995 | 90.00 | 99.23 | 90.00 | -142647.917 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.154 | 13.275 | 13.717 | 90.00 | 100.78 | 90.00 | -917.956 eV | 0.43% | 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.