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) | 12.331 | 9.666 | 21.370 | 90.00 | 91.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.210 | 9.457 | 21.322 | 90.00 | 91.62 | 90.00 | -1636.026 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 12.106 | 9.465 | 20.598 | 90.00 | 92.53 | 90.00 | -160984.320 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 12.341 | 9.598 | 21.218 | 90.00 | 91.93 | 90.00 | -1631.110 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.505 | 9.404 | 20.811 | 90.00 | 94.20 | 90.00 | -1635.691 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.445 | 9.463 | 20.337 | 90.00 | 94.53 | 90.00 | -160984.100 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.553 | 9.552 | 20.646 | 90.00 | 93.78 | 90.00 | -1630.987 eV | 1.30% | 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.