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 | C2/c (15) | 18.570 | 9.846 | 18.461 | 90.00 | 100.47 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.282 | 9.712 | 18.522 | 90.00 | 99.70 | 90.00 | -2253.046 eV | 0.61% | Download CIF |
| MACE-OFF | C2/c (15) | 18.101 | 9.870 | 18.065 | 90.00 | 98.79 | 90.00 | -301526.334 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2/c (15) | 18.582 | 9.852 | 18.475 | 90.00 | 100.47 | 90.00 | -2242.931 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.584 | 9.579 | 18.523 | 90.00 | 100.56 | 90.00 | -2253.325 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.705 | 9.946 | 18.278 | 90.00 | 98.53 | 90.00 | -301526.196 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.953 | 10.042 | 18.558 | 90.00 | 99.07 | 90.00 | -2242.791 eV | 1.10% | 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.