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) | 14.662 | 10.790 | 7.749 | 90.00 | 104.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.445 | 10.664 | 7.474 | 90.00 | 104.26 | 90.00 | -779.070 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 14.676 | 10.482 | 7.501 | 90.00 | 104.63 | 90.00 | -89369.044 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 14.675 | 10.775 | 7.739 | 90.00 | 104.52 | 90.00 | -776.272 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.178 | 11.114 | 7.251 | 90.00 | 101.56 | 90.00 | -779.076 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.450 | 10.756 | 7.186 | 90.00 | 99.91 | 90.00 | -89369.090 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.592 | 11.012 | 7.530 | 90.00 | 101.90 | 90.00 | -776.196 eV | 1.14% | 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.