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) | 16.778 | 7.692 | 18.924 | 90.00 | 123.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.850 | 8.090 | 18.677 | 90.00 | 122.92 | 90.00 | -1371.680 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 16.589 | 7.405 | 18.852 | 90.00 | 123.71 | 90.00 | -165447.133 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 16.781 | 7.689 | 18.932 | 90.00 | 123.38 | 90.00 | -1366.087 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.759 | 8.166 | 18.826 | 90.00 | 123.24 | 90.00 | -1371.607 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.490 | 7.425 | 18.937 | 90.00 | 123.97 | 90.00 | -165447.117 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.667 | 8.442 | 19.103 | 90.00 | 124.56 | 90.00 | -1365.324 eV | 3.00% | 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.