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A representative ESA oligomer model (e.g., C₁₉H₂₂O₅ or C₅₇H₆₂O₁₅) is commonly used for DFT-based parameterization because it better captures polymer connectivity and local chemical environment than small monomeric model compounds
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1
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27
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January 4, 2026
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Default INCAR settings for the Materials Project
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1
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18
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December 14, 2025
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Results returned by get_entries_in_chensys() are different in Pymatgen and MP API are different
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1
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42
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November 11, 2025
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Correcting R2SCAN data to find Ehull with respect to GGA_GGA_U_R2SCAN phase diagram
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11
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130
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November 10, 2025
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Request for Public Spectral and Optical Property Data of Photonic Materials for ML-Based Modeling
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2
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26
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November 5, 2025
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Molecular center-of-mass drift in TIP5P supercooled water simulations
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2
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53
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October 16, 2025
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How to high throughput calculate the effective mass from materials project
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3
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310
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October 7, 2025
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Download materials from battery explorer
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10
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943
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October 6, 2025
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Ehull mismatch
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5
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42
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September 16, 2025
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Validity of GGA(+U)/r2SCAN Mixing in Pymatgen Pourbaix Tools
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3
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76
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August 13, 2025
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SMILES strings from Pubchem does not work to filter MOFs
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3
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59
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July 30, 2025
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Consistency issue between ThermoDoc and SummaryDoc
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3
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40
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September 8, 2025
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Foam material microstructure simulation
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6
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81
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July 25, 2025
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How to maintain a clear interface between two different kinds of polymers during NPT, NVT for calculation of interfacial thermal resistance
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2
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56
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July 21, 2025
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Atom Type Change Based on Neighbor in a Polymer
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2
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54
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July 9, 2025
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I want to retrieve the average_voltage and capacity_grav of the material, but I'm unable to get them.
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1
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28
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June 18, 2025
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Get_phonon_dos_by_material_id returns None; many mp-api dependency issues with latest upgrade
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9
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147
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June 17, 2025
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Help with ERROR: Lost atoms in LAMMPS?
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4
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1327
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June 15, 2025
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Can't Accept GNoMe Dataset License Agreement
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4
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44
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June 12, 2025
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Hi. I want to download some data about batteries from the materials project
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4
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93
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May 13, 2025
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LJ parameters
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3
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66
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April 7, 2025
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Is this a monoclinic or orthorhombic crystal system?
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1
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40
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April 7, 2025
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Randomized Downloading of Data from MP_API
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4
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63
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April 1, 2025
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Set the different `path_type` when using RelaxBandStructureMaker
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1
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44
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March 26, 2025
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Convex Hull and Delithiation Phase Stability
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2
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110
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March 7, 2025
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Inquiry Regarding Discrepancy in Phase Diagram Data from API and Web Interface
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9
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107
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February 26, 2025
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A missing pre-computed R2SCAN phase diagram
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18
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129
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February 25, 2025
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Mixing AIREBO/MORSE (metal) with GEAFF (real) in hybrid simulations
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2
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22
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February 20, 2025
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Invalid icsd id
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1
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29
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January 13, 2025
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Creating bilayer of metal glass-crystal system
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2
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66
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January 11, 2025
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