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 (4) | 14.852 | 6.213 | 16.137 | 90.00 | 101.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.511 | 6.100 | 16.125 | 90.00 | 101.79 | 90.00 | -966.401 eV | 0.73% | Download CIF |
| MACE-OFF | P21 (4) | 14.702 | 6.061 | 16.065 | 90.00 | 102.58 | 90.00 | -128306.473 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21 (4) | 14.855 | 6.215 | 16.145 | 90.00 | 101.49 | 90.00 | -964.713 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 14.054 | 6.118 | 16.345 | 90.00 | 101.45 | 90.00 | -966.410 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.061 | 6.107 | 16.352 | 90.00 | 101.19 | 90.00 | -128306.400 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 14.381 | 6.283 | 16.324 | 90.00 | 100.52 | 90.00 | -964.602 eV | 1.00% | 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.