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) | 7.970 | 10.672 | 14.905 | 90.00 | 100.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.086 | 10.671 | 14.053 | 90.00 | 97.63 | 90.00 | -822.400 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 7.719 | 10.552 | 14.818 | 90.00 | 102.34 | 90.00 | -103041.710 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 7.882 | 10.634 | 14.751 | 90.00 | 100.62 | 90.00 | -821.808 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.016 | 10.766 | 14.003 | 90.00 | 96.39 | 90.00 | -822.398 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.714 | 10.458 | 14.795 | 90.00 | 100.67 | 90.00 | -103041.688 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.784 | 10.743 | 14.612 | 90.00 | 96.11 | 90.00 | -821.720 eV | 1.24% | 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.