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) | 10.946 | 9.044 | 19.414 | 90.00 | 115.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.844 | 8.921 | 19.978 | 90.00 | 113.77 | 90.00 | -1191.725 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 10.853 | 9.028 | 18.853 | 90.00 | 114.92 | 90.00 | -124831.679 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 10.984 | 9.033 | 19.449 | 90.00 | 115.64 | 90.00 | -1187.001 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.780 | 9.214 | 19.544 | 90.00 | 113.71 | 90.00 | -1191.525 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.602 | 9.373 | 18.536 | 90.00 | 112.32 | 90.00 | -124831.472 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.772 | 9.307 | 19.422 | 90.00 | 113.73 | 90.00 | -1186.704 eV | 0.93% | 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.