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) | 10.096 | 12.467 | 20.773 | 90.00 | 118.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.794 | 12.747 | 20.056 | 90.00 | 118.93 | 90.00 | -1598.245 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 10.045 | 12.126 | 20.442 | 90.00 | 119.21 | 90.00 | -172541.231 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 10.098 | 12.470 | 20.778 | 90.00 | 118.89 | 90.00 | -1590.549 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.948 | 12.442 | 19.878 | 90.00 | 116.91 | 90.00 | -1597.955 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.065 | 12.146 | 20.301 | 90.00 | 118.96 | 90.00 | -172541.232 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.192 | 12.588 | 20.442 | 90.00 | 118.32 | 90.00 | -1590.410 eV | 0.64% | 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.