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) | 9.390 | 19.535 | 8.736 | 90.00 | 113.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.733 | 18.190 | 8.115 | 90.00 | 108.45 | 90.00 | -994.361 eV | 3.41% | Download CIF |
| MACE-OFF | P21/c (14) | 9.434 | 19.268 | 8.559 | 90.00 | 116.14 | 90.00 | -108110.656 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.434 | 19.457 | 8.715 | 90.00 | 113.69 | 90.00 | -990.575 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 8.505 | 18.671 | 9.558 | 90.00 | 113.47 | 90.00 | -993.803 eV | 3.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.566 | 19.373 | 9.527 | 90.00 | 116.31 | 90.00 | -108110.585 kJ/mol | 3.37% | Download CIF |
| GAFF+UMA | P21 (4) | 8.708 | 19.422 | 9.548 | 90.00 | 115.14 | 90.00 | -990.522 eV | 3.01% | 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.