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) | 7.065 | 7.425 | 20.511 | 90.00 | 99.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.029 | 7.083 | 20.164 | 90.00 | 99.27 | 90.00 | -706.973 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.967 | 7.215 | 20.036 | 90.00 | 98.35 | 90.00 | -81064.822 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 7.068 | 7.428 | 20.513 | 90.00 | 99.77 | 90.00 | -702.182 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.136 | 6.506 | 21.516 | 90.00 | 100.89 | 90.00 | -707.111 eV | 3.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.859 | 7.086 | 20.800 | 90.00 | 99.80 | 90.00 | -81064.858 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.922 | 7.196 | 21.081 | 90.00 | 99.16 | 90.00 | -702.084 eV | 1.37% | 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.