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) | 10.310 | 10.120 | 17.187 | 90.00 | 120.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.210 | 10.186 | 17.228 | 90.00 | 120.35 | 90.00 | -1046.810 eV | 0.33% | Download CIF |
| MACE-OFF | P21/c (14) | 9.981 | 10.068 | 16.290 | 90.00 | 120.80 | 90.00 | -101891.100 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 10.274 | 10.087 | 17.144 | 90.00 | 120.21 | 90.00 | -1044.496 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.057 | 10.561 | 16.930 | 90.00 | 121.37 | 90.00 | -1046.781 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.981 | 10.160 | 16.516 | 90.00 | 121.62 | 90.00 | -101890.962 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.115 | 10.195 | 17.041 | 90.00 | 121.55 | 90.00 | -1044.436 eV | 0.72% | 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.