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) | 26.761 | 4.721 | 12.577 | 90.00 | 91.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 26.948 | 4.782 | 12.164 | 90.00 | 92.42 | 90.00 | -1105.160 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 25.706 | 4.682 | 12.104 | 90.00 | 92.59 | 90.00 | -110214.391 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 26.685 | 4.731 | 12.440 | 90.00 | 91.27 | 90.00 | -1100.758 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 29.617 | 4.528 | 12.217 | 90.00 | 93.03 | 90.00 | -1104.769 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 26.332 | 5.247 | 11.571 | 90.00 | 93.45 | 90.00 | -110213.683 kJ/mol | 3.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 26.843 | 5.274 | 11.764 | 90.00 | 92.99 | 90.00 | -1099.749 eV | 3.18% | 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.