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 | P61 (169) | 9.449 | 9.449 | 21.278 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 9.215 | 9.215 | 22.098 | 90.00 | 90.00 | 120.00 | -1053.300 eV | 1.46% | Download CIF |
| MACE-OFF Best | P61 (169) | 9.417 | 9.417 | 21.352 | 90.00 | 90.00 | 120.00 | -172990.086 kJ/mol | 0.17% | Download CIF |
| UMA | P61 (169) | 9.481 | 9.481 | 21.353 | 90.00 | 90.00 | 120.00 | -1047.799 eV | 0.17% | Download CIF |
| GAFF+MACE | P61 (169) | 9.236 | 9.236 | 22.063 | 90.00 | 90.00 | 120.00 | -1053.299 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 9.449 | 9.449 | 21.519 | 90.00 | 90.00 | 120.00 | -172990.065 kJ/mol | 0.19% | Download CIF |
| GAFF+UMA | P61 (169) | 9.607 | 9.607 | 21.418 | 90.00 | 90.00 | 120.00 | -1047.684 eV | 0.67% | 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.