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) | 9.128 | 15.297 | 9.587 | 90.00 | 104.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.788 | 15.661 | 9.378 | 90.00 | 105.31 | 90.00 | -889.624 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 9.212 | 14.920 | 9.433 | 90.00 | 102.09 | 90.00 | -99675.030 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 9.130 | 15.314 | 9.574 | 90.00 | 104.67 | 90.00 | -886.841 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.738 | 15.712 | 9.398 | 90.00 | 105.29 | 90.00 | -889.624 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.955 | 15.254 | 9.484 | 90.00 | 103.72 | 90.00 | -99674.943 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.988 | 15.535 | 9.612 | 90.00 | 105.20 | 90.00 | -886.751 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.