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 | I222 (23) | 6.755 | 16.448 | 19.910 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I222 (23) | 6.776 | 16.387 | 19.641 | 90.00 | 90.00 | 90.00 | -1418.608 eV | 0.34% | Download CIF |
| MACE-OFF | I222 (23) | 6.546 | 16.299 | 19.825 | 90.00 | 90.00 | 90.00 | -190109.116 kJ/mol | 0.74% | Download CIF |
| UMA Best | I222 (23) | 6.751 | 16.453 | 19.914 | 90.00 | 90.00 | 90.00 | -1415.442 eV | 0.02% | Download CIF |
| GAFF+MACE | I222 (23) | 6.812 | 16.371 | 19.574 | 90.00 | 90.00 | 90.00 | -1418.604 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | I222 (23) | 6.582 | 16.227 | 19.771 | 90.00 | 90.00 | 90.00 | -190109.077 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | I222 (23) | 6.760 | 16.487 | 19.942 | 90.00 | 90.00 | 90.00 | -1415.530 eV | 0.08% | 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.