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) | 6.022 | 19.245 | 10.560 | 90.00 | 95.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.867 | 19.315 | 9.702 | 90.00 | 98.32 | 90.00 | -900.528 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.891 | 18.693 | 10.312 | 90.00 | 97.54 | 90.00 | -85458.890 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 5.971 | 19.262 | 10.472 | 90.00 | 96.15 | 90.00 | -895.834 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.888 | 19.209 | 9.716 | 90.00 | 98.63 | 90.00 | -900.487 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.884 | 18.599 | 10.339 | 90.00 | 97.20 | 90.00 | -85458.871 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.995 | 18.881 | 10.555 | 90.00 | 95.59 | 90.00 | -895.590 eV | 0.43% | 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.