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) | 15.669 | 6.418 | 15.093 | 90.00 | 113.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.715 | 6.274 | 14.803 | 90.00 | 113.35 | 90.00 | -987.124 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 15.327 | 6.193 | 14.488 | 90.00 | 111.39 | 90.00 | -104088.043 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 15.620 | 6.397 | 15.006 | 90.00 | 112.74 | 90.00 | -981.884 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.620 | 6.283 | 15.471 | 90.00 | 106.01 | 90.00 | -987.022 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.970 | 6.170 | 15.444 | 90.00 | 100.84 | 90.00 | -104088.402 kJ/mol | 3.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.798 | 6.411 | 15.318 | 90.00 | 104.94 | 90.00 | -981.819 eV | 1.94% | 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.