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) | 12.556 | 11.943 | 14.289 | 90.00 | 120.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.557 | 11.943 | 14.310 | 90.00 | 120.83 | 90.00 | -1263.615 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 12.439 | 11.488 | 14.153 | 90.00 | 120.63 | 90.00 | -126970.432 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 12.558 | 11.945 | 14.294 | 90.00 | 120.80 | 90.00 | -1258.957 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.551 | 11.648 | 14.826 | 90.00 | 122.51 | 90.00 | -1263.136 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.405 | 11.234 | 14.532 | 90.00 | 122.34 | 90.00 | -126970.534 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.555 | 11.787 | 14.720 | 90.00 | 122.78 | 90.00 | -1258.661 eV | 0.91% | 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.