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) | 10.196 | 9.233 | 22.457 | 90.00 | 116.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.108 | 8.602 | 22.643 | 90.00 | 115.93 | 90.00 | -1193.151 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 9.966 | 9.034 | 21.953 | 90.00 | 116.78 | 90.00 | -138992.526 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 10.151 | 9.160 | 22.380 | 90.00 | 116.56 | 90.00 | -1188.950 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.183 | 8.755 | 20.237 | 90.00 | 115.19 | 90.00 | -1192.933 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.193 | 9.133 | 21.012 | 90.00 | 117.21 | 90.00 | -138991.650 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.289 | 9.184 | 21.227 | 90.00 | 117.08 | 90.00 | -1188.244 eV | 1.19% | 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.