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) | 6.208 | 4.843 | 24.301 | 90.00 | 94.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.988 | 4.926 | 24.293 | 90.00 | 95.13 | 90.00 | -476.461 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 6.218 | 4.836 | 24.234 | 90.00 | 95.13 | 90.00 | -65941.901 kJ/mol | 0.11% | Download CIF |
| UMA Best | P21/c (14) | 6.213 | 4.848 | 24.313 | 90.00 | 94.96 | 90.00 | -475.938 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.857 | 5.085 | 24.014 | 90.00 | 96.64 | 90.00 | -476.483 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.558 | 4.327 | 25.127 | 90.00 | 90.47 | 90.00 | -65941.908 kJ/mol | 3.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.384 | 4.644 | 24.701 | 90.00 | 91.73 | 90.00 | -475.862 eV | 1.73% | 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.