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) | 7.513 | 11.801 | 13.245 | 99.19 | 103.97 | 99.53 | - | - | Download CIF |
| MACE | P-1 (2) | 7.493 | 11.710 | 13.180 | 98.89 | 104.00 | 99.86 | -750.189 eV | 0.32% | Download CIF |
| MACE-OFF | P-1 (2) | 7.186 | 11.660 | 12.889 | 100.95 | 103.08 | 100.13 | -65080.327 kJ/mol | 1.67% | Download CIF |
| UMA Best | P-1 (2) | 7.514 | 11.822 | 13.255 | 99.26 | 103.92 | 99.57 | -748.194 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.339 | 11.640 | 13.693 | 74.33 | 75.28 | 82.28 | -749.968 eV | 7.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.086 | 11.632 | 13.323 | 102.44 | 105.02 | 97.90 | -65080.292 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.264 | 11.730 | 13.602 | 74.45 | 75.21 | 82.83 | -748.161 eV | 7.60% | 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.