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) | 10.162 | 17.127 | 15.487 | 90.00 | 92.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.252 | 16.738 | 15.444 | 90.00 | 92.54 | 90.00 | -1779.694 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 10.174 | 16.573 | 15.522 | 90.00 | 92.04 | 90.00 | -226483.818 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 10.164 | 17.130 | 15.492 | 90.00 | 92.47 | 90.00 | -1779.210 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.602 | 15.635 | 16.019 | 90.00 | 98.60 | 90.00 | -1781.694 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.243 | 16.587 | 15.424 | 90.00 | 92.62 | 90.00 | -226483.860 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.264 | 17.121 | 15.417 | 90.00 | 92.85 | 90.00 | -1778.932 eV | 0.28% | 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.