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 (4) | 8.828 | 11.167 | 14.561 | 90.00 | 91.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.633 | 10.874 | 14.178 | 90.00 | 91.85 | 90.00 | -923.179 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 8.568 | 10.808 | 14.155 | 90.00 | 91.16 | 90.00 | -95606.731 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21 (4) | 8.783 | 11.060 | 14.592 | 90.00 | 91.14 | 90.00 | -920.467 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 8.510 | 10.929 | 14.181 | 90.00 | 94.26 | 90.00 | -923.128 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.485 | 10.856 | 14.164 | 90.00 | 94.49 | 90.00 | -95606.719 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21 (4) | 8.596 | 11.087 | 14.283 | 90.00 | 94.16 | 90.00 | -920.435 eV | 1.16% | 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.