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) | 12.139 | 13.735 | 16.867 | 90.00 | 129.18 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.139 | 13.735 | 16.867 | 90.00 | 129.18 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.003 | 13.634 | 16.609 | 90.00 | 129.21 | 90.00 | -172168.814 kJ/mol | 0.57% | Download CIF |
| UMA | P21/c (14) | 12.140 | 13.739 | 16.870 | 90.00 | 129.17 | 90.00 | -1484.346 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.139 | 13.735 | 16.867 | 90.00 | 129.18 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.338 | 13.404 | 16.400 | 90.00 | 128.97 | 90.00 | -172168.758 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.027 | 13.107 | 16.539 | 90.00 | 126.06 | 90.00 | -1483.408 eV | 2.59% | 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.