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) | 5.627 | 9.120 | 9.553 | 90.00 | 97.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.896 | 9.066 | 9.736 | 90.00 | 98.69 | 90.00 | -308.065 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 6.031 | 8.537 | 9.919 | 90.00 | 98.68 | 90.00 | -62741.549 kJ/mol | 2.97% | Download CIF |
| UMA Best | P21/c (14) | 5.786 | 9.359 | 9.700 | 90.00 | 98.02 | 90.00 | -309.255 eV | 1.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.776 | 9.222 | 9.817 | 90.00 | 95.96 | 90.00 | -307.872 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.835 | 8.636 | 9.848 | 90.00 | 97.35 | 90.00 | -62741.516 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.831 | 9.262 | 9.795 | 90.00 | 96.77 | 90.00 | -309.230 eV | 1.39% | 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.