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 | P-1 (2) | 7.569 | 11.083 | 11.387 | 105.73 | 98.63 | 103.91 | - | - | Download CIF |
| MACE | P-1 (2) | 7.357 | 10.848 | 11.203 | 103.64 | 100.71 | 102.85 | -551.556 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.369 | 10.879 | 11.271 | 105.58 | 98.49 | 103.14 | -59417.137 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 7.548 | 11.099 | 11.402 | 105.63 | 98.70 | 103.95 | -549.580 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.213 | 10.915 | 11.229 | 102.06 | 106.00 | 98.98 | -551.576 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.330 | 10.870 | 11.272 | 106.02 | 106.75 | 99.55 | -59417.152 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.383 | 10.873 | 11.554 | 103.43 | 108.14 | 98.30 | -549.466 eV | 2.59% | 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.