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) | 9.108 | 10.716 | 14.495 | 90.00 | 109.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.813 | 9.885 | 16.412 | 90.00 | 117.43 | 90.00 | -926.692 eV | 5.52% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.046 | 10.487 | 14.586 | 90.00 | 109.96 | 90.00 | -149839.855 kJ/mol | 0.62% | Download CIF |
| UMA | P21/c (14) | 9.250 | 10.855 | 14.655 | 90.00 | 110.29 | 90.00 | -922.458 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.733 | 10.100 | 15.904 | 90.00 | 115.43 | 90.00 | -926.610 eV | 4.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.224 | 10.151 | 14.911 | 90.00 | 112.08 | 90.00 | -149839.954 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.464 | 10.531 | 15.122 | 90.00 | 113.20 | 90.00 | -922.393 eV | 2.01% | 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.