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) | 5.628 | 5.002 | 24.096 | 90.00 | 99.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.522 | 4.908 | 24.353 | 90.00 | 96.63 | 90.00 | -460.158 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 5.521 | 5.114 | 23.678 | 90.00 | 102.54 | 90.00 | -68109.014 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 5.626 | 5.005 | 24.085 | 90.00 | 99.56 | 90.00 | -458.085 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.619 | 4.801 | 24.308 | 90.00 | 96.30 | 90.00 | -460.146 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.592 | 5.255 | 22.543 | 90.00 | 104.12 | 90.00 | -68109.059 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.794 | 5.068 | 23.188 | 90.00 | 99.11 | 90.00 | -458.005 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.