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) | 7.794 | 16.472 | 16.735 | 90.00 | 109.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.418 | 15.671 | 17.103 | 90.00 | 109.22 | 90.00 | -1313.884 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 7.609 | 16.109 | 16.514 | 90.00 | 110.08 | 90.00 | -149691.439 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 7.759 | 16.371 | 16.712 | 90.00 | 109.42 | 90.00 | -1308.417 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.481 | 15.761 | 17.163 | 90.00 | 111.63 | 90.00 | -1313.888 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.640 | 16.076 | 16.345 | 90.00 | 110.76 | 90.00 | -149691.509 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.678 | 16.434 | 16.540 | 90.00 | 111.04 | 90.00 | -1308.468 eV | 0.65% | 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.