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) | 8.524 | 5.717 | 22.993 | 90.00 | 92.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.849 | 5.653 | 22.523 | 90.00 | 94.86 | 90.00 | -789.222 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 8.313 | 5.772 | 23.308 | 90.00 | 90.95 | 90.00 | -98891.510 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 8.586 | 5.748 | 23.102 | 90.00 | 92.15 | 90.00 | -787.176 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.731 | 5.091 | 20.269 | 90.00 | 95.21 | 90.00 | -789.506 eV | 8.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.601 | 5.506 | 26.475 | 90.00 | 98.97 | 90.00 | -98891.429 kJ/mol | 5.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.983 | 5.663 | 26.149 | 90.00 | 98.43 | 90.00 | -786.988 eV | 4.08% | 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.