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) | 10.069 | 7.158 | 22.939 | 90.00 | 94.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.823 | 6.928 | 22.801 | 90.00 | 94.97 | 90.00 | -1102.391 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 9.571 | 7.194 | 22.631 | 90.00 | 96.50 | 90.00 | -134967.012 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 10.071 | 7.161 | 22.951 | 90.00 | 94.12 | 90.00 | -1097.395 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.690 | 7.013 | 22.890 | 90.00 | 96.37 | 90.00 | -1102.487 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.499 | 7.200 | 22.869 | 90.00 | 96.41 | 90.00 | -134967.009 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.787 | 7.287 | 23.284 | 90.00 | 95.16 | 90.00 | -1097.360 eV | 1.11% | 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.