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) | 4.182 | 22.191 | 12.767 | 90.00 | 93.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.183 | 22.031 | 12.436 | 90.00 | 92.47 | 90.00 | -793.676 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 4.207 | 22.044 | 12.418 | 90.00 | 95.34 | 90.00 | -103330.384 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 4.176 | 22.213 | 12.722 | 90.00 | 93.33 | 90.00 | -791.298 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.266 | 21.923 | 12.310 | 90.00 | 92.53 | 90.00 | -793.694 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.214 | 22.029 | 12.406 | 90.00 | 95.51 | 90.00 | -103330.390 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.149 | 22.194 | 12.724 | 90.00 | 94.42 | 90.00 | -791.278 eV | 0.30% | 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.