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) | 7.039 | 20.787 | 11.555 | 90.00 | 125.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.902 | 20.449 | 11.485 | 90.00 | 125.58 | 90.00 | -887.880 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 6.949 | 21.528 | 10.885 | 90.00 | 126.26 | 90.00 | -135667.192 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 7.042 | 20.792 | 11.559 | 90.00 | 125.43 | 90.00 | -884.557 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.268 | 23.513 | 10.362 | 90.00 | 133.58 | 90.00 | -887.734 eV | 5.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.319 | 21.433 | 10.862 | 90.00 | 128.88 | 90.00 | -135667.284 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.261 | 21.578 | 11.025 | 90.00 | 127.16 | 90.00 | -884.537 eV | 2.09% | 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.