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) | 6.567 | 5.023 | 26.723 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.458 | 4.964 | 26.536 | 90.00 | 101.23 | 90.00 | -577.973 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 6.528 | 5.097 | 25.012 | 90.00 | 104.33 | 90.00 | -70271.696 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 6.572 | 5.027 | 26.742 | 90.00 | 102.54 | 90.00 | -575.978 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.129 | 6.342 | 25.871 | 90.00 | 90.67 | 90.00 | -578.008 eV | 9.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.190 | 6.456 | 25.391 | 90.00 | 99.72 | 90.00 | -70271.051 kJ/mol | 9.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.133 | 6.400 | 26.291 | 90.00 | 97.79 | 90.00 | -575.370 eV | 8.92% | 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.