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) | 13.131 | 12.130 | 23.294 | 90.00 | 111.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.727 | 12.117 | 22.688 | 90.00 | 110.92 | 90.00 | -2285.367 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 12.819 | 11.835 | 22.671 | 90.00 | 110.88 | 90.00 | -245009.065 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 13.048 | 12.076 | 23.194 | 90.00 | 110.72 | 90.00 | -2279.248 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.699 | 12.120 | 22.665 | 90.00 | 110.58 | 90.00 | -2285.369 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.839 | 11.780 | 22.588 | 90.00 | 110.10 | 90.00 | -245009.078 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.070 | 11.906 | 22.990 | 90.00 | 110.07 | 90.00 | -2279.115 eV | 0.70% | 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.