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) | 11.248 | 7.111 | 16.126 | 90.00 | 99.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.274 | 7.696 | 13.693 | 90.00 | 101.91 | 90.00 | -783.835 eV | 4.19% | Download CIF |
| MACE-OFF | P21/c (14) | 10.916 | 7.118 | 15.028 | 90.00 | 95.58 | 90.00 | -131373.864 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 11.355 | 7.164 | 16.248 | 90.00 | 98.95 | 90.00 | -769.144 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.297 | 7.691 | 13.681 | 90.00 | 102.14 | 90.00 | -783.833 eV | 4.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.070 | 7.012 | 15.208 | 90.00 | 98.99 | 90.00 | -131373.774 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21 (4) | 11.372 | 6.988 | 16.490 | 90.00 | 101.16 | 90.00 | -768.965 eV | 1.04% | 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.