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) | 20.019 | 7.195 | 11.491 | 90.00 | 103.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.113 | 7.545 | 11.201 | 90.00 | 105.04 | 90.00 | -1085.876 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 19.940 | 7.012 | 11.141 | 90.00 | 102.72 | 90.00 | -120584.296 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 20.035 | 7.194 | 11.489 | 90.00 | 103.13 | 90.00 | -1083.058 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.208 | 7.583 | 11.180 | 90.00 | 105.23 | 90.00 | -1085.834 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.198 | 6.986 | 11.065 | 90.00 | 102.52 | 90.00 | -120584.255 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.801 | 7.159 | 11.377 | 90.00 | 103.58 | 90.00 | -1082.764 eV | 0.94% | 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.