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) | 17.150 | 9.733 | 10.702 | 90.00 | 106.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.450 | 10.063 | 9.988 | 90.00 | 104.61 | 90.00 | -1158.022 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 16.764 | 9.678 | 10.459 | 90.00 | 104.70 | 90.00 | -131209.146 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 17.148 | 9.772 | 10.540 | 90.00 | 106.09 | 90.00 | -1153.069 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.883 | 9.447 | 10.807 | 90.00 | 106.19 | 90.00 | -1157.528 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.769 | 9.419 | 10.537 | 90.00 | 104.41 | 90.00 | -131209.144 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.233 | 9.604 | 10.746 | 90.00 | 106.52 | 90.00 | -1152.879 eV | 0.37% | 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.