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) | 13.034 | 8.177 | 16.277 | 90.00 | 120.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.649 | 7.911 | 16.269 | 90.00 | 120.03 | 90.00 | -954.158 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 13.647 | 8.130 | 16.786 | 90.00 | 123.67 | 90.00 | -195104.591 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 13.279 | 8.320 | 16.428 | 90.00 | 120.58 | 90.00 | -951.117 eV | 0.78% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.654 | 8.465 | 15.222 | 90.00 | 120.59 | 90.00 | -953.664 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.864 | 8.176 | 15.821 | 90.00 | 120.22 | 90.00 | -195103.840 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.017 | 8.378 | 15.739 | 90.00 | 120.25 | 90.00 | -950.463 eV | 2.27% | 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.