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 (4) | 7.248 | 7.356 | 13.660 | 90.00 | 92.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.924 | 7.094 | 13.536 | 90.00 | 90.98 | 90.00 | -516.724 eV | 1.59% | Download CIF |
| MACE-OFF | P21 (4) | 7.107 | 7.165 | 13.529 | 90.00 | 90.98 | 90.00 | -57295.440 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 7.253 | 7.364 | 13.675 | 90.00 | 92.00 | 90.00 | -515.535 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.126 | 7.129 | 12.493 | 90.00 | 91.06 | 90.00 | -516.773 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.419 | 7.189 | 12.481 | 90.00 | 92.19 | 90.00 | -57295.457 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21 (4) | 7.452 | 7.567 | 12.757 | 90.00 | 91.64 | 90.00 | -515.475 eV | 2.08% | 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.