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) | 10.194 | 11.438 | 11.318 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.254 | 11.249 | 11.584 | 90.00 | 103.14 | 90.00 | -882.022 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 10.137 | 11.105 | 11.109 | 90.00 | 100.84 | 90.00 | -97384.599 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 10.184 | 11.473 | 11.318 | 90.00 | 100.93 | 90.00 | -881.151 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.261 | 11.237 | 11.592 | 90.00 | 103.13 | 90.00 | -882.022 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.183 | 11.096 | 11.069 | 90.00 | 100.47 | 90.00 | -97384.589 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.312 | 11.348 | 11.235 | 90.00 | 100.37 | 90.00 | -881.052 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.