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) | 15.075 | 17.683 | 6.099 | 90.00 | 100.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.818 | 17.247 | 5.794 | 90.00 | 99.46 | 90.00 | -997.559 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 14.938 | 17.664 | 6.055 | 90.00 | 100.99 | 90.00 | -145970.297 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 15.083 | 17.694 | 6.101 | 90.00 | 100.46 | 90.00 | -991.943 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.492 | 18.329 | 5.827 | 90.00 | 98.27 | 90.00 | -997.449 eV | 3.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.527 | 17.890 | 6.039 | 90.00 | 101.91 | 90.00 | -145970.315 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.261 | 18.621 | 5.873 | 90.00 | 96.51 | 90.00 | -991.752 eV | 2.77% | 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.