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) | 7.915 | 12.866 | 7.258 | 90.00 | 113.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.939 | 12.209 | 7.667 | 90.00 | 111.86 | 90.00 | -337.672 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 7.473 | 12.635 | 7.363 | 90.00 | 102.87 | 90.00 | -69555.248 kJ/mol | 2.42% | Download CIF |
| UMA | P21/c (14) | 7.971 | 11.901 | 8.238 | 90.00 | 120.40 | 90.00 | -338.373 eV | 4.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.841 | 12.497 | 7.351 | 90.00 | 112.01 | 90.00 | -431.551 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.006 | 12.949 | 7.248 | 90.00 | 111.91 | 90.00 | -69846.342 kJ/mol | 0.43% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.906 | 12.828 | 7.335 | 90.00 | 114.44 | 90.00 | -430.390 eV | 0.37% | 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.