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) | 3.798 | 23.576 | 15.827 | 90.00 | 94.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.830 | 23.453 | 16.023 | 90.00 | 97.83 | 90.00 | -1009.688 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 3.710 | 22.879 | 15.697 | 90.00 | 97.07 | 90.00 | -112141.460 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 3.800 | 23.563 | 15.817 | 90.00 | 94.04 | 90.00 | -1006.640 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.243 | 24.108 | 14.231 | 90.00 | 94.02 | 90.00 | -1009.128 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.212 | 23.796 | 14.006 | 90.00 | 98.88 | 90.00 | -112141.208 kJ/mol | 4.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.990 | 23.948 | 14.875 | 90.00 | 93.09 | 90.00 | -1006.398 eV | 2.19% | 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.