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) | 4.867 | 25.202 | 10.257 | 90.00 | 100.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.065 | 26.700 | 10.818 | 90.00 | 99.87 | 90.00 | -809.210 eV | 4.73% | Download CIF |
| MACE-OFF | P21/c (14) | 4.369 | 25.667 | 10.388 | 90.00 | 96.30 | 90.00 | -107079.968 kJ/mol | 2.63% | Download CIF |
| UMA Best | P21/c (14) | 4.817 | 25.216 | 10.257 | 90.00 | 100.73 | 90.00 | -809.100 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.017 | 27.275 | 10.693 | 90.00 | 98.41 | 90.00 | -809.201 eV | 5.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.107 | 27.187 | 10.467 | 90.00 | 93.54 | 90.00 | -107079.845 kJ/mol | 4.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.340 | 27.472 | 10.655 | 90.00 | 96.97 | 90.00 | -808.795 eV | 4.30% | 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.