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) | 9.625 | 13.508 | 11.327 | 90.00 | 106.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.032 | 13.062 | 11.119 | 90.00 | 106.70 | 90.00 | -981.686 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 9.537 | 13.660 | 11.146 | 90.00 | 107.08 | 90.00 | -116199.708 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 9.628 | 13.512 | 11.330 | 90.00 | 106.80 | 90.00 | -977.488 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.978 | 12.977 | 11.150 | 90.00 | 106.03 | 90.00 | -981.691 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.342 | 13.589 | 11.125 | 90.00 | 105.07 | 90.00 | -116199.794 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.467 | 13.444 | 11.443 | 90.00 | 105.46 | 90.00 | -977.304 eV | 0.65% | 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.