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) | 5.476 | 21.998 | 15.718 | 90.00 | 107.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.716 | 21.374 | 15.263 | 90.00 | 106.91 | 90.00 | -1226.253 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 5.286 | 21.948 | 15.488 | 90.00 | 106.23 | 90.00 | -139509.324 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 5.484 | 22.023 | 15.752 | 90.00 | 107.58 | 90.00 | -1224.079 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.418 | 22.060 | 15.984 | 90.00 | 106.80 | 90.00 | -1225.497 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.269 | 22.054 | 15.618 | 90.00 | 105.13 | 90.00 | -139509.210 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.429 | 22.140 | 15.863 | 90.00 | 105.98 | 90.00 | -1223.976 eV | 0.56% | 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.