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) | 7.541 | 15.967 | 16.426 | 90.00 | 96.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.380 | 15.756 | 16.619 | 90.00 | 96.67 | 90.00 | -1370.392 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 7.383 | 15.792 | 15.931 | 90.00 | 95.90 | 90.00 | -151920.583 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 7.527 | 15.942 | 16.409 | 90.00 | 96.30 | 90.00 | -1364.953 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.578 | 16.764 | 17.136 | 90.00 | 92.71 | 90.00 | -1370.809 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.381 | 15.887 | 15.841 | 90.00 | 95.65 | 90.00 | -151920.559 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.509 | 16.000 | 16.220 | 90.00 | 96.39 | 90.00 | -1364.820 eV | 0.33% | 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.