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 | P-1 (2) | 6.335 | 7.697 | 13.942 | 99.03 | 92.14 | 97.53 | - | - | Download CIF |
| MACE | P-1 (2) | 6.127 | 7.427 | 13.747 | 97.89 | 91.96 | 99.89 | -440.385 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 6.179 | 7.398 | 13.747 | 98.44 | 90.42 | 98.10 | -49851.899 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 6.341 | 7.701 | 13.959 | 99.03 | 92.14 | 97.51 | -438.136 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.138 | 7.247 | 13.702 | 95.38 | 92.30 | 100.04 | -440.405 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.141 | 7.377 | 13.862 | 82.26 | 89.63 | 81.21 | -49851.908 kJ/mol | 4.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.414 | 7.604 | 14.066 | 99.13 | 91.21 | 98.98 | -438.128 eV | 0.79% | 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.