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) | 8.490 | 10.340 | 8.050 | 90.00 | 113.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.224 | 10.189 | 7.752 | 90.00 | 113.89 | 90.00 | -450.788 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.556 | 10.207 | 8.112 | 90.00 | 111.21 | 90.00 | -61800.220 kJ/mol | 2.35% | Download CIF |
| UMA Best | P21/c (14) | 8.398 | 10.327 | 7.969 | 90.00 | 113.14 | 90.00 | -448.457 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.301 | 9.935 | 7.933 | 90.00 | 115.25 | 90.00 | -450.770 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.002 | 8.677 | 9.099 | 90.00 | 119.14 | 90.00 | -61800.120 kJ/mol | 6.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.401 | 10.336 | 7.907 | 90.00 | 112.64 | 90.00 | -448.450 eV | 0.52% | 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.