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 | C2/c (15) | 26.950 | 7.878 | 24.092 | 90.00 | 112.69 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 26.961 | 7.832 | 24.060 | 90.00 | 112.96 | 90.00 | -2954.013 eV | 0.15% | Download CIF |
| MACE-OFF | C2/c (15) | 27.230 | 7.830 | 23.942 | 90.00 | 114.52 | 90.00 | -380653.756 kJ/mol | 0.55% | Download CIF |
| UMA | C2/c (15) | 27.130 | 7.914 | 24.247 | 90.00 | 113.39 | 90.00 | -2941.811 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.057 | 7.825 | 23.663 | 90.00 | 112.70 | 90.00 | -2953.278 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.688 | 7.868 | 23.532 | 90.00 | 113.73 | 90.00 | -380654.065 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.180 | 7.947 | 23.931 | 90.00 | 112.11 | 90.00 | -2941.587 eV | 0.46% | 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.