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) | 14.089 | 13.806 | 14.499 | 90.00 | 119.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.723 | 12.778 | 14.031 | 90.00 | 119.90 | 90.00 | -1705.351 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 13.854 | 13.461 | 14.218 | 90.00 | 119.07 | 90.00 | -230835.310 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 14.089 | 13.654 | 14.394 | 90.00 | 119.13 | 90.00 | -1685.470 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.364 | 12.845 | 14.052 | 90.00 | 118.75 | 90.00 | -1705.353 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.642 | 13.478 | 13.972 | 90.00 | 117.13 | 90.00 | -230835.271 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.063 | 13.615 | 14.290 | 90.00 | 118.58 | 90.00 | -1685.436 eV | 0.58% | 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.