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) | 6.074 | 6.915 | 14.654 | 90.00 | 98.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.918 | 6.985 | 14.243 | 90.00 | 96.87 | 90.00 | -395.065 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.164 | 6.232 | 14.528 | 90.00 | 97.10 | 90.00 | -53061.095 kJ/mol | 2.13% | Download CIF |
| UMA Best | P21/c (14) | 6.116 | 6.944 | 14.605 | 90.00 | 98.46 | 90.00 | -395.222 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.920 | 6.992 | 14.263 | 90.00 | 97.32 | 90.00 | -395.058 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.047 | 6.400 | 14.465 | 90.00 | 97.27 | 90.00 | -53061.045 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.137 | 6.941 | 14.543 | 90.00 | 98.56 | 90.00 | -395.206 eV | 0.41% | 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.