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) | 7.349 | 17.180 | 10.451 | 90.00 | 98.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.168 | 16.054 | 10.488 | 90.00 | 96.95 | 90.00 | -833.812 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.044 | 17.245 | 10.317 | 90.00 | 97.57 | 90.00 | -115690.464 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 7.201 | 17.254 | 10.380 | 90.00 | 98.43 | 90.00 | -832.596 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.176 | 15.964 | 10.475 | 90.00 | 96.07 | 90.00 | -833.817 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.060 | 17.091 | 10.137 | 90.00 | 94.80 | 90.00 | -115690.475 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.322 | 16.856 | 10.322 | 90.00 | 95.11 | 90.00 | -832.491 eV | 0.86% | 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.