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 (4) | 10.202 | 18.970 | 13.263 | 90.00 | 98.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.184 | 18.885 | 13.270 | 90.00 | 98.24 | 90.00 | -1684.980 eV | 0.12% | Download CIF |
| MACE-OFF | P21 (4) | 9.918 | 18.900 | 12.996 | 90.00 | 97.16 | 90.00 | -165108.822 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 10.203 | 18.977 | 13.265 | 90.00 | 98.30 | 90.00 | -1678.938 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.052 | 18.803 | 13.383 | 90.00 | 97.72 | 90.00 | -1685.003 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.910 | 18.943 | 12.997 | 90.00 | 97.42 | 90.00 | -165108.819 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 10.079 | 19.068 | 13.197 | 90.00 | 97.72 | 90.00 | -1678.950 eV | 0.42% | 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.