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 | Pc (7) | 5.005 | 9.900 | 12.175 | 90.00 | 92.20 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.814 | 10.169 | 11.859 | 90.00 | 91.41 | 90.00 | -403.862 eV | 1.59% | Download CIF |
| MACE-OFF | Pc (7) | 4.958 | 9.817 | 11.741 | 90.00 | 90.63 | 90.00 | -48571.266 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pc (7) | 4.988 | 9.863 | 11.944 | 90.00 | 91.91 | 90.00 | -402.777 eV | 0.46% | Download CIF |
| GAFF+MACE | Pc (7) | 4.675 | 10.468 | 11.759 | 90.00 | 90.64 | 90.00 | -403.875 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.139 | 10.096 | 11.158 | 90.00 | 91.59 | 90.00 | -48571.250 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | Pc (7) | 5.150 | 10.094 | 11.334 | 90.00 | 90.26 | 90.00 | -402.759 eV | 2.14% | 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.