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) | 8.189 | 15.821 | 11.884 | 90.00 | 105.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.157 | 15.673 | 11.872 | 90.00 | 103.75 | 90.00 | -972.451 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 8.154 | 15.134 | 11.780 | 90.00 | 107.40 | 90.00 | -117923.460 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 8.194 | 15.822 | 11.894 | 90.00 | 105.37 | 90.00 | -972.090 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.059 | 15.690 | 11.860 | 90.00 | 104.06 | 90.00 | -972.465 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.203 | 14.993 | 11.928 | 90.00 | 107.65 | 90.00 | -117923.305 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.207 | 15.543 | 12.015 | 90.00 | 106.99 | 90.00 | -971.969 eV | 0.66% | 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.