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) | 19.203 | 6.045 | 18.336 | 90.00 | 116.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.067 | 5.929 | 17.953 | 90.00 | 115.80 | 90.00 | -1306.170 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 19.004 | 5.901 | 17.770 | 90.00 | 116.61 | 90.00 | -133412.310 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 19.218 | 6.014 | 18.068 | 90.00 | 116.45 | 90.00 | -1300.447 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.114 | 5.882 | 17.756 | 90.00 | 114.95 | 90.00 | -1306.133 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.062 | 5.861 | 17.553 | 90.00 | 115.24 | 90.00 | -133412.315 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.227 | 5.908 | 17.852 | 90.00 | 114.93 | 90.00 | -1300.395 eV | 0.96% | 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.