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 (4) | 14.138 | 8.204 | 16.361 | 90.00 | 91.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.676 | 8.068 | 16.183 | 90.00 | 91.04 | 90.00 | -1318.472 eV | 1.04% | Download CIF |
| MACE-OFF | P21 (4) | 13.856 | 8.034 | 16.109 | 90.00 | 91.69 | 90.00 | -139730.541 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 14.141 | 8.206 | 16.364 | 90.00 | 91.43 | 90.00 | -1317.040 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 13.531 | 8.136 | 16.255 | 90.00 | 91.20 | 90.00 | -1318.351 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.578 | 8.141 | 16.242 | 90.00 | 91.41 | 90.00 | -139730.490 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 13.831 | 8.248 | 16.424 | 90.00 | 91.17 | 90.00 | -1316.991 eV | 0.54% | 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.