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) | 11.444 | 13.145 | 15.831 | 90.00 | 103.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.352 | 13.040 | 15.786 | 90.00 | 103.61 | 90.00 | -1525.005 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 11.233 | 12.793 | 15.478 | 90.00 | 103.47 | 90.00 | -161532.266 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 11.429 | 13.026 | 15.837 | 90.00 | 103.89 | 90.00 | -1516.718 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.680 | 13.390 | 14.759 | 90.00 | 102.58 | 90.00 | -1524.575 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.652 | 13.180 | 14.547 | 90.00 | 102.03 | 90.00 | -161531.899 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.689 | 13.494 | 14.713 | 90.00 | 102.47 | 90.00 | -1516.459 eV | 2.10% | 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.