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) | 7.438 | 15.733 | 10.230 | 90.00 | 128.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.801 | 17.580 | 9.166 | 90.00 | 130.13 | 90.00 | -583.778 eV | 5.31% | Download CIF |
| MACE-OFF | P21/c (14) | 7.387 | 15.773 | 9.976 | 90.00 | 127.49 | 90.00 | -94654.190 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 7.542 | 15.838 | 10.299 | 90.00 | 128.29 | 90.00 | -575.099 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.837 | 17.403 | 9.216 | 90.00 | 130.14 | 90.00 | -583.760 eV | 4.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.474 | 15.857 | 10.343 | 90.00 | 130.74 | 90.00 | -94654.002 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.887 | 15.188 | 11.141 | 90.00 | 132.89 | 90.00 | -574.984 eV | 3.52% | 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.