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) | 5.038 | 26.274 | 5.568 | 90.00 | 96.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.920 | 25.916 | 5.505 | 90.00 | 99.57 | 90.00 | -514.680 eV | 1.13% | Download CIF |
| MACE-OFF | P21 (4) | 5.013 | 26.078 | 5.472 | 90.00 | 96.43 | 90.00 | -59107.476 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21 (4) | 5.043 | 26.315 | 5.578 | 90.00 | 96.04 | 90.00 | -512.310 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 4.896 | 25.744 | 5.597 | 90.00 | 100.48 | 90.00 | -514.657 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.002 | 25.980 | 5.449 | 90.00 | 96.10 | 90.00 | -59107.488 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21 (4) | 5.052 | 26.262 | 5.582 | 90.00 | 96.12 | 90.00 | -512.278 eV | 0.10% | 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.