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) | 5.588 | 11.645 | 18.561 | 90.00 | 97.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.429 | 11.222 | 17.871 | 90.00 | 95.28 | 90.00 | -819.037 eV | 1.91% | Download CIF |
| MACE-OFF | P21 (4) | 5.501 | 11.057 | 18.442 | 90.00 | 98.57 | 90.00 | -109410.321 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 5.574 | 11.638 | 18.552 | 90.00 | 97.48 | 90.00 | -813.773 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 5.480 | 11.130 | 17.769 | 90.00 | 94.07 | 90.00 | -819.059 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.578 | 11.139 | 17.816 | 90.00 | 97.46 | 90.00 | -109410.240 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 5.684 | 11.571 | 17.771 | 90.00 | 95.56 | 90.00 | -814.158 eV | 1.29% | 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.