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) | 6.566 | 8.492 | 18.157 | 90.00 | 103.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.365 | 8.839 | 16.678 | 90.00 | 102.80 | 90.00 | -696.754 eV | 2.59% | Download CIF |
| MACE-OFF | P21/c (14) | 6.297 | 8.362 | 18.126 | 90.00 | 103.41 | 90.00 | -73027.733 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 6.568 | 8.495 | 18.163 | 90.00 | 103.24 | 90.00 | -693.494 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.251 | 8.967 | 16.743 | 90.00 | 102.83 | 90.00 | -696.749 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.131 | 8.949 | 17.460 | 90.00 | 104.31 | 90.00 | -73027.753 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.336 | 8.983 | 17.513 | 90.00 | 104.35 | 90.00 | -693.395 eV | 2.24% | 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.