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) | 16.300 | 5.455 | 34.976 | 90.00 | 90.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.419 | 5.026 | 35.174 | 90.00 | 95.09 | 90.00 | -2112.535 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 15.733 | 5.263 | 34.516 | 90.00 | 91.15 | 90.00 | -208368.510 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 16.264 | 5.360 | 34.975 | 90.00 | 90.74 | 90.00 | -2100.820 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.255 | 5.133 | 35.273 | 90.00 | 90.15 | 90.00 | -2111.401 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.811 | 5.248 | 34.892 | 90.00 | 90.54 | 90.00 | -208368.254 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.289 | 5.330 | 35.052 | 90.00 | 90.44 | 90.00 | -2100.730 eV | 0.45% | 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.