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 | P-1 (2) | 11.952 | 12.844 | 13.410 | 63.34 | 76.32 | 66.53 | - | - | Download CIF |
| MACE Best | P-1 (2) | 11.952 | 12.844 | 13.410 | 63.34 | 76.32 | 66.53 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 11.803 | 12.709 | 13.220 | 63.47 | 74.77 | 65.94 | -132367.331 kJ/mol | 0.83% | Download CIF |
| UMA | P-1 (2) | 11.955 | 12.852 | 13.414 | 63.32 | 76.29 | 66.52 | -1141.352 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.952 | 12.844 | 13.410 | 63.34 | 76.32 | 66.53 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.983 | 12.201 | 13.235 | 63.02 | 85.00 | 67.43 | -132367.473 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.129 | 12.439 | 13.431 | 62.76 | 83.95 | 67.24 | -1141.264 eV | 1.62% | 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.