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) | 9.501 | 16.660 | 12.732 | 90.00 | 127.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.502 | 15.687 | 12.865 | 90.00 | 129.36 | 90.00 | -1084.088 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 9.458 | 15.937 | 12.597 | 90.00 | 127.14 | 90.00 | -120579.577 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.423 | 16.575 | 12.625 | 90.00 | 126.80 | 90.00 | -1078.460 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.415 | 15.876 | 13.390 | 90.00 | 132.20 | 90.00 | -1083.979 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.553 | 15.722 | 13.469 | 90.00 | 132.14 | 90.00 | -120579.782 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.648 | 16.027 | 13.561 | 90.00 | 131.62 | 90.00 | -1078.412 eV | 2.40% | 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.