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) | 7.724 | 19.298 | 7.658 | 90.00 | 95.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.680 | 20.594 | 7.148 | 90.00 | 98.63 | 90.00 | -763.074 eV | 2.57% | Download CIF |
| MACE-OFF | P21/c (14) | 7.713 | 19.008 | 7.418 | 90.00 | 94.53 | 90.00 | -91117.320 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 7.729 | 19.316 | 7.659 | 90.00 | 95.93 | 90.00 | -760.330 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.733 | 20.067 | 7.281 | 90.00 | 97.68 | 90.00 | -763.038 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.702 | 19.103 | 7.358 | 90.00 | 94.63 | 90.00 | -91117.335 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.756 | 19.485 | 7.529 | 90.00 | 97.19 | 90.00 | -760.329 eV | 0.63% | 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.