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) | 8.649 | 11.121 | 14.546 | 90.00 | 94.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.468 | 10.820 | 14.167 | 90.00 | 95.48 | 90.00 | -925.572 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 8.326 | 10.932 | 14.294 | 90.00 | 95.23 | 90.00 | -100887.628 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21 (4) | 8.604 | 11.080 | 14.488 | 90.00 | 94.90 | 90.00 | -921.792 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 8.453 | 10.754 | 14.211 | 90.00 | 95.59 | 90.00 | -925.563 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.413 | 10.602 | 14.706 | 90.00 | 94.25 | 90.00 | -100887.574 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 8.559 | 10.800 | 14.786 | 90.00 | 93.93 | 90.00 | -921.663 eV | 1.03% | 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.