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 | P-1 (2) | 5.138 | 9.386 | 12.282 | 108.93 | 94.70 | 99.28 | - | - | Download CIF |
| MACE | P-1 (2) | 5.099 | 9.354 | 12.005 | 110.28 | 91.77 | 100.18 | -374.520 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 5.185 | 8.513 | 10.088 | 90.40 | 93.44 | 102.09 | -41050.281 kJ/mol | 6.77% | Download CIF |
| UMA Best | P-1 (2) | 5.103 | 9.229 | 12.078 | 109.43 | 94.58 | 98.80 | -372.808 eV | 0.77% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.108 | 9.288 | 12.136 | 110.80 | 91.28 | 100.34 | -374.484 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.005 | 9.090 | 11.786 | 108.46 | 96.43 | 97.79 | -41536.759 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.092 | 9.159 | 12.179 | 109.73 | 94.86 | 98.62 | -372.756 eV | 0.84% | 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.