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) | 7.782 | 10.663 | 14.842 | 90.00 | 100.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.076 | 10.682 | 14.038 | 90.00 | 97.38 | 90.00 | -822.402 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 7.703 | 10.552 | 14.816 | 90.00 | 102.09 | 90.00 | -103041.709 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 7.831 | 10.666 | 14.770 | 90.00 | 100.38 | 90.00 | -821.809 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.017 | 10.766 | 14.003 | 90.00 | 96.40 | 90.00 | -822.398 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.714 | 10.458 | 14.795 | 90.00 | 100.67 | 90.00 | -103041.688 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.782 | 10.743 | 14.615 | 90.00 | 96.19 | 90.00 | -821.726 eV | 0.81% | 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.