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) | 7.993 | 12.540 | 10.604 | 90.00 | 102.75 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.084 | 12.982 | 10.262 | 90.00 | 105.04 | 90.00 | -720.458 eV | 1.53% | Download CIF |
| MACE-OFF | P21 (4) | 7.750 | 12.754 | 10.512 | 90.00 | 100.23 | 90.00 | -93299.781 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21 (4) | 8.074 | 12.697 | 10.721 | 90.00 | 102.38 | 90.00 | -719.622 eV | 0.60% | Download CIF |
| GAFF+MACE | P21 (4) | 7.814 | 13.786 | 9.943 | 90.00 | 105.40 | 90.00 | -720.481 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.721 | 12.672 | 10.528 | 90.00 | 101.11 | 90.00 | -93300.481 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21 (4) | 8.076 | 13.061 | 10.639 | 90.00 | 102.75 | 90.00 | -719.585 eV | 0.92% | 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.