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) | 7.998 | 10.353 | 16.174 | 90.00 | 92.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.328 | 10.194 | 14.880 | 90.00 | 90.04 | 90.00 | -891.426 eV | 2.53% | Download CIF |
| MACE-OFF | P21/c (14) | 7.788 | 10.143 | 15.585 | 90.00 | 91.93 | 90.00 | -99678.032 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 7.993 | 10.344 | 16.006 | 90.00 | 92.38 | 90.00 | -886.984 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.438 | 10.226 | 14.690 | 90.00 | 90.55 | 90.00 | -891.426 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.146 | 10.357 | 14.668 | 90.00 | 92.46 | 90.00 | -99677.965 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.288 | 10.566 | 15.146 | 90.00 | 92.22 | 90.00 | -886.998 eV | 2.06% | 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.