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) | 7.484 | 15.232 | 16.131 | 90.00 | 111.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.477 | 14.945 | 16.141 | 90.00 | 111.52 | 90.00 | -1127.630 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 7.352 | 15.133 | 16.143 | 90.00 | 112.02 | 90.00 | -140414.175 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 7.480 | 15.251 | 16.165 | 90.00 | 111.49 | 90.00 | -1123.540 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.463 | 14.996 | 16.056 | 90.00 | 110.08 | 90.00 | -1127.616 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.331 | 15.110 | 15.977 | 90.00 | 112.38 | 90.00 | -140414.214 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.260 | 15.565 | 15.961 | 90.00 | 107.99 | 90.00 | -1123.498 eV | 1.36% | 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.