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) | 4.824 | 10.068 | 21.606 | 90.00 | 102.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.759 | 9.405 | 21.874 | 90.00 | 100.48 | 90.00 | -688.415 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 4.775 | 10.101 | 20.751 | 90.00 | 100.81 | 90.00 | -90459.911 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 4.834 | 10.034 | 21.654 | 90.00 | 102.05 | 90.00 | -686.489 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.934 | 9.513 | 21.359 | 90.00 | 101.70 | 90.00 | -688.071 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.857 | 10.261 | 19.871 | 90.00 | 99.15 | 90.00 | -90459.803 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.977 | 10.082 | 20.574 | 90.00 | 100.90 | 90.00 | -686.272 eV | 1.49% | 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.