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) | 6.957 | 21.740 | 8.105 | 90.00 | 93.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.963 | 22.062 | 8.041 | 90.00 | 98.44 | 90.00 | -836.288 eV | 0.89% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.955 | 21.654 | 8.049 | 90.00 | 94.47 | 90.00 | -109772.449 kJ/mol | 0.31% | Download CIF |
| UMA | P21/c (14) | 7.044 | 22.127 | 8.167 | 90.00 | 93.51 | 90.00 | -832.181 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.112 | 22.946 | 8.075 | 90.00 | 112.35 | 90.00 | -835.608 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.429 | 22.832 | 8.027 | 90.00 | 117.95 | 90.00 | -109772.718 kJ/mol | 4.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.510 | 23.101 | 8.143 | 90.00 | 116.31 | 90.00 | -832.348 eV | 4.59% | 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.