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) | 8.570 | 10.010 | 15.450 | 90.00 | 107.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.793 | 9.400 | 15.470 | 90.00 | 107.53 | 90.00 | -845.041 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 8.077 | 10.058 | 14.982 | 90.00 | 106.47 | 90.00 | -107210.221 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 8.557 | 9.895 | 15.451 | 90.00 | 106.91 | 90.00 | -840.535 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.948 | 9.274 | 15.598 | 90.00 | 108.93 | 90.00 | -845.032 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.071 | 10.036 | 14.999 | 90.00 | 105.87 | 90.00 | -107210.214 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.743 | 9.662 | 15.801 | 90.00 | 108.15 | 90.00 | -840.385 eV | 1.36% | 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.