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) | 8.635 | 21.929 | 7.336 | 90.00 | 112.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.617 | 21.418 | 7.498 | 90.00 | 114.57 | 90.00 | -842.861 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.011 | 22.994 | 6.818 | 90.00 | 109.23 | 90.00 | -126346.553 kJ/mol | 3.51% | Download CIF |
| UMA Best | P21/c (14) | 8.680 | 21.915 | 7.368 | 90.00 | 113.32 | 90.00 | -839.606 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.580 | 22.193 | 7.309 | 90.00 | 113.95 | 90.00 | -842.368 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.557 | 21.932 | 7.145 | 90.00 | 112.55 | 90.00 | -127071.113 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.672 | 22.413 | 7.179 | 90.00 | 112.13 | 90.00 | -839.255 eV | 0.85% | 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.