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) | 10.968 | 10.648 | 8.216 | 90.00 | 92.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.712 | 10.164 | 7.930 | 90.00 | 94.03 | 90.00 | -608.368 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 10.996 | 10.476 | 7.427 | 90.00 | 91.52 | 90.00 | -77717.516 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21/c (14) | 10.970 | 10.639 | 8.212 | 90.00 | 92.76 | 90.00 | -607.628 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.966 | 10.174 | 7.617 | 90.00 | 94.70 | 90.00 | -608.364 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.712 | 10.516 | 7.603 | 90.00 | 90.17 | 90.00 | -77717.313 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.133 | 10.565 | 8.143 | 90.00 | 93.47 | 90.00 | -607.589 eV | 0.60% | 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.