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) | 6.166 | 8.837 | 11.543 | 90.00 | 103.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.421 | 8.342 | 11.286 | 90.00 | 109.90 | 90.00 | -400.835 eV | 2.60% | Download CIF |
| MACE-OFF | P21/c (14) | 6.093 | 8.734 | 11.455 | 90.00 | 104.75 | 90.00 | -55768.548 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 6.160 | 8.840 | 11.544 | 90.00 | 103.53 | 90.00 | -398.293 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.738 | 11.465 | 14.142 | 90.00 | 100.20 | 90.00 | -400.358 eV | 15.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.747 | 10.852 | 14.505 | 90.00 | 103.45 | 90.00 | -55768.423 kJ/mol | 14.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.948 | 11.251 | 14.202 | 90.00 | 101.42 | 90.00 | -398.207 eV | 14.57% | 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.