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) | 6.200 | 10.869 | 12.040 | 90.00 | 108.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.247 | 11.491 | 12.105 | 90.00 | 103.48 | 90.00 | -524.601 eV | 4.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.924 | 10.496 | 12.323 | 90.00 | 108.77 | 90.00 | -70103.295 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 6.203 | 10.872 | 12.037 | 90.00 | 108.53 | 90.00 | -521.460 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.226 | 11.337 | 12.351 | 90.00 | 104.25 | 90.00 | -524.608 eV | 4.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.744 | 10.370 | 12.660 | 90.00 | 107.60 | 90.00 | -70103.310 kJ/mol | 2.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.797 | 11.035 | 12.377 | 90.00 | 106.84 | 90.00 | -521.405 eV | 1.95% | 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.