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) | 20.162 | 10.590 | 7.689 | 90.00 | 94.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.875 | 10.506 | 7.571 | 90.00 | 94.33 | 90.00 | -1078.438 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 19.808 | 10.123 | 7.523 | 90.00 | 96.95 | 90.00 | -117870.707 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 20.155 | 10.579 | 7.692 | 90.00 | 94.91 | 90.00 | -1073.829 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.662 | 10.603 | 7.587 | 90.00 | 94.80 | 90.00 | -1078.385 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.760 | 10.164 | 7.467 | 90.00 | 95.94 | 90.00 | -117870.705 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.016 | 10.477 | 7.661 | 90.00 | 95.02 | 90.00 | -1073.840 eV | 0.37% | 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.