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) | 15.593 | 4.202 | 18.150 | 90.00 | 109.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.405 | 4.037 | 17.387 | 90.00 | 110.91 | 90.00 | -760.473 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 15.529 | 4.099 | 17.859 | 90.00 | 108.02 | 90.00 | -106128.720 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 15.788 | 4.246 | 18.251 | 90.00 | 109.88 | 90.00 | -760.112 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.087 | 4.089 | 17.706 | 90.00 | 108.85 | 90.00 | -758.771 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.741 | 4.137 | 18.803 | 90.00 | 109.04 | 90.00 | -106128.427 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.186 | 4.393 | 19.073 | 90.00 | 110.19 | 90.00 | -759.425 eV | 2.15% | 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.