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) | 13.291 | 29.117 | 8.279 | 90.00 | 91.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.568 | 28.733 | 8.535 | 90.00 | 90.49 | 90.00 | -2178.876 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 13.075 | 28.645 | 8.041 | 90.00 | 90.12 | 90.00 | -192851.211 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 13.293 | 29.123 | 8.280 | 90.00 | 91.45 | 90.00 | -2171.213 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.487 | 28.473 | 8.576 | 90.00 | 90.26 | 90.00 | -2178.980 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.900 | 28.546 | 8.140 | 90.00 | 90.68 | 90.00 | -192851.226 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.025 | 28.917 | 8.274 | 90.00 | 90.21 | 90.00 | -2171.160 eV | 0.57% | 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.