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) | 8.553 | 6.045 | 14.715 | 90.00 | 123.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.566 | 6.082 | 14.733 | 90.00 | 124.17 | 90.00 | -422.824 eV | 0.20% | Download CIF |
| MACE-OFF | P21/c (14) | 8.227 | 6.105 | 14.032 | 90.00 | 121.70 | 90.00 | -53605.526 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 8.555 | 6.051 | 14.737 | 90.00 | 123.72 | 90.00 | -420.849 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.621 | 6.151 | 14.634 | 90.00 | 124.71 | 90.00 | -422.831 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.042 | 6.146 | 14.120 | 90.00 | 120.74 | 90.00 | -53605.533 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.294 | 6.072 | 15.122 | 90.00 | 122.58 | 90.00 | -420.853 eV | 1.14% | 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.