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) | 9.770 | 23.650 | 15.640 | 90.00 | 112.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.763 | 23.590 | 15.611 | 90.00 | 112.41 | 90.00 | -2202.522 eV | 0.09% | Download CIF |
| MACE-OFF | P21/c (14) | 9.372 | 22.920 | 15.465 | 90.00 | 112.64 | 90.00 | -220421.997 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 9.769 | 23.647 | 15.639 | 90.00 | 112.40 | 90.00 | -2194.333 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.759 | 23.662 | 15.332 | 90.00 | 111.07 | 90.00 | -2202.285 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.370 | 23.236 | 15.493 | 90.00 | 111.63 | 90.00 | -220421.668 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.683 | 23.724 | 15.526 | 90.00 | 111.96 | 90.00 | -2194.062 eV | 0.36% | 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.