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) | 19.197 | 9.755 | 27.465 | 90.00 | 133.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.783 | 9.653 | 26.890 | 90.00 | 134.18 | 90.00 | -2328.023 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 18.707 | 9.609 | 26.511 | 90.00 | 132.94 | 90.00 | -233622.082 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 19.199 | 9.756 | 27.464 | 90.00 | 133.96 | 90.00 | -2318.034 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.975 | 9.502 | 26.838 | 90.00 | 134.71 | 90.00 | -2328.212 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.919 | 9.592 | 26.823 | 90.00 | 133.73 | 90.00 | -233621.755 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.024 | 9.878 | 27.126 | 90.00 | 133.14 | 90.00 | -2317.751 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.