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) | 8.006 | 11.523 | 14.546 | 90.00 | 110.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.787 | 11.432 | 14.589 | 90.00 | 113.21 | 90.00 | -811.980 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 8.047 | 11.261 | 13.956 | 90.00 | 111.67 | 90.00 | -97148.667 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 8.012 | 11.543 | 14.235 | 90.00 | 109.77 | 90.00 | -809.567 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.979 | 12.939 | 13.028 | 90.00 | 114.55 | 90.00 | -811.709 eV | 4.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.113 | 12.489 | 12.543 | 90.00 | 108.79 | 90.00 | -97148.436 kJ/mol | 4.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.058 | 12.619 | 13.228 | 90.00 | 108.43 | 90.00 | -809.390 eV | 3.39% | 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.