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) | 13.529 | 7.935 | 24.214 | 90.00 | 119.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.900 | 7.952 | 23.979 | 90.00 | 118.42 | 90.00 | -1515.752 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 13.266 | 7.716 | 23.644 | 90.00 | 119.02 | 90.00 | -169728.730 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 13.470 | 7.900 | 24.165 | 90.00 | 119.57 | 90.00 | -1510.818 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.887 | 7.965 | 23.987 | 90.00 | 118.52 | 90.00 | -1515.750 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.350 | 7.691 | 23.471 | 90.00 | 119.06 | 90.00 | -169728.727 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.885 | 7.945 | 23.385 | 90.00 | 120.56 | 90.00 | -1510.582 eV | 1.09% | 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.