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) | 7.098 | 8.206 | 10.060 | 66.65 | 88.85 | 77.48 | - | - | Download CIF |
| MACE | P-1 (2) | 6.658 | 8.190 | 10.185 | 66.37 | 82.27 | 81.24 | -349.551 eV | 2.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.052 | 8.141 | 9.975 | 66.71 | 88.84 | 77.57 | -47310.082 kJ/mol | 0.40% | Download CIF |
| UMA Best | P-1 (2) | 7.116 | 8.234 | 10.075 | 66.69 | 88.95 | 77.59 | -347.827 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.615 | 8.291 | 10.101 | 67.52 | 80.89 | 81.20 | -349.556 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.997 | 8.138 | 10.024 | 66.13 | 80.52 | 77.60 | -47310.062 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.028 | 8.543 | 10.140 | 65.45 | 80.01 | 78.04 | -347.797 eV | 1.97% | 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.