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) | 4.632 | 10.127 | 11.376 | 90.00 | 103.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.897 | 9.649 | 11.396 | 90.00 | 99.40 | 90.00 | -343.556 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 4.549 | 9.951 | 11.629 | 90.00 | 105.05 | 90.00 | -48929.005 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 4.673 | 10.173 | 11.522 | 90.00 | 103.35 | 90.00 | -342.315 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.887 | 12.174 | 10.135 | 90.00 | 94.47 | 90.00 | -343.306 eV | 8.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.156 | 13.033 | 9.448 | 90.00 | 91.03 | 90.00 | -48929.024 kJ/mol | 10.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.785 | 13.052 | 8.861 | 90.00 | 92.50 | 90.00 | -341.977 eV | 10.07% | 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.