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 | R-3 (148) | 20.765 | 20.765 | 10.453 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 19.920 | 19.920 | 11.046 | 90.00 | 90.00 | 120.00 | -2612.455 eV | 2.30% | Download CIF |
| MACE-OFF | R-3 (148) | 20.647 | 20.647 | 10.206 | 90.00 | 90.00 | 120.00 | -307068.637 kJ/mol | 0.58% | Download CIF |
| UMA Best | R-3 (148) | 20.770 | 20.770 | 10.454 | 90.00 | 90.00 | 120.00 | -2605.763 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.567 | 11.998 | 11.998 | 111.76 | 107.07 | 107.07 | -870.460 eV | 22.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.244 | 12.263 | 12.263 | 112.56 | 106.17 | 106.17 | -102356.166 kJ/mol | 23.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.460 | 12.337 | 12.337 | 112.35 | 106.42 | 106.42 | -868.250 eV | 22.89% | 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.