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) | 10.632 | 14.228 | 11.324 | 90.00 | 105.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.623 | 14.045 | 11.531 | 90.00 | 99.39 | 90.00 | -1045.881 eV | 2.63% | Download CIF |
| MACE-OFF | P21/c (14) | 10.202 | 13.968 | 11.052 | 90.00 | 104.80 | 90.00 | -114560.435 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 10.633 | 14.233 | 11.327 | 90.00 | 105.11 | 90.00 | -1039.752 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.515 | 13.680 | 11.825 | 90.00 | 96.01 | 90.00 | -1045.663 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.553 | 13.673 | 10.995 | 90.00 | 107.16 | 90.00 | -114560.420 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.972 | 13.730 | 11.132 | 90.00 | 108.24 | 90.00 | -1039.557 eV | 1.69% | 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.