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 | C2/c (15) | 14.398 | 8.879 | 10.376 | 90.00 | 94.17 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.683 | 9.073 | 9.887 | 90.00 | 96.74 | 90.00 | -889.356 eV | 1.72% | Download CIF |
| MACE-OFF | C2/c (15) | 13.422 | 8.772 | 10.039 | 90.00 | 97.78 | 90.00 | -98583.464 kJ/mol | 2.21% | Download CIF |
| UMA Best | C2/c (15) | 14.255 | 9.093 | 10.290 | 90.00 | 93.92 | 90.00 | -880.392 eV | 0.73% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.431 | 8.958 | 9.826 | 90.00 | 113.23 | 90.00 | -888.783 eV | 5.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.206 | 8.622 | 10.242 | 90.00 | 106.11 | 90.00 | -98581.203 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.070 | 8.790 | 10.184 | 90.00 | 99.75 | 90.00 | -879.484 eV | 1.77% | 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.