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) | 9.962 | 23.540 | 10.285 | 90.00 | 105.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.114 | 23.508 | 10.527 | 90.00 | 108.47 | 90.00 | -1582.190 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 9.788 | 23.418 | 10.015 | 90.00 | 104.20 | 90.00 | -182491.762 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 9.994 | 23.617 | 10.343 | 90.00 | 106.45 | 90.00 | -1576.931 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 10.002 | 23.112 | 10.665 | 90.00 | 107.36 | 90.00 | -1582.080 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.717 | 22.971 | 10.142 | 90.00 | 103.69 | 90.00 | -182491.786 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21 (4) | 9.913 | 23.172 | 10.473 | 90.00 | 106.21 | 90.00 | -1576.858 eV | 0.71% | 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.