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) | 9.554 | 6.503 | 13.312 | 90.00 | 99.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.297 | 6.414 | 12.855 | 90.00 | 94.88 | 90.00 | -515.747 eV | 1.63% | Download CIF |
| MACE-OFF | P21 (4) | 9.147 | 6.320 | 13.245 | 90.00 | 97.40 | 90.00 | -71468.911 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 9.520 | 6.464 | 13.266 | 90.00 | 97.24 | 90.00 | -514.370 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 9.511 | 6.182 | 12.999 | 90.00 | 94.12 | 90.00 | -515.652 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.479 | 6.139 | 12.874 | 90.00 | 93.85 | 90.00 | -71468.829 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21 (4) | 9.712 | 6.201 | 13.192 | 90.00 | 95.43 | 90.00 | -514.331 eV | 1.53% | 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.