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) | 7.549 | 19.616 | 9.517 | 90.00 | 96.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.430 | 18.990 | 9.498 | 90.00 | 97.34 | 90.00 | -965.153 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.350 | 19.205 | 9.356 | 90.00 | 98.63 | 90.00 | -117950.173 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 7.538 | 19.582 | 9.509 | 90.00 | 96.59 | 90.00 | -960.278 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.311 | 19.160 | 9.558 | 90.00 | 98.32 | 90.00 | -965.142 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.284 | 19.401 | 9.410 | 90.00 | 99.39 | 90.00 | -117950.099 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.485 | 19.661 | 9.549 | 90.00 | 97.85 | 90.00 | -960.195 eV | 0.36% | 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.