Discussions

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  Fine tuning CHGNet with DFT energies and forces

  Atefeh-Yadegarifard asked Aug 21, 2023 in Q&A · Answered

  

  

  

  

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  Query for MPTraj for chgnet

  Asif-Iqbal-Bhatti asked Jun 25, 2025 in Q&A · Unanswered

  

  

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  Formation energy calculation

  ricardonpa asked Jun 16, 2025 in Q&A · Unanswered

  

  

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  Can we train the CHGNet model with multiple DFT optimized structures (Not MD simulation data)?

  Souvik-ml asked Apr 17, 2025 in Q&A · Unanswered

  

  

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  Training a potential from scratch

  ligerzero-ai asked Dec 20, 2023 in Q&A · Answered

  

  

  

  

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  Is PBC=[True, True, True] for all MPTrj datasets?

  RylieWeaver asked Feb 7, 2025 in Q&A · Closed · Unanswered

  

  

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  How to Ramp up Temperature in Steps with CHGNet’s MolecularDynamics Class

  ZhongYeah1 asked Jan 10, 2025 in Q&A · Answered

  

  

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  Question about loading the model after fine-tunning

  M9JS asked Jan 31, 2025 in Q&A · Answered

  

  

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  ✨ Questions About Training a Model from Scratch

  rydeveraumn started Jan 28, 2025 in General · Closed

  

  

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  Questions Regarding Accuracy Evaluation After Fine-Tuning with GGA+U Data

  mugeunson asked Jan 8, 2025 in Q&A · Unanswered

  

  

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  Optimal strategy to finetune

  rryltsev asked Jun 18, 2024 in Q&A · Answered

  

  

  

  

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  Unstable phonons after fine tunning

  Harpriyaminhas asked Dec 13, 2024 in Q&A · Unanswered

  

  

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  Error in Fine Tunning

  Harpriyaminhas started Dec 9, 2024 in General

  

  

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  Large difference between the energy predictions from CHGNet and VASP

  kaijiz asked Dec 5, 2024 in Q&A · Answered

  

  

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  Question regardin MPTRJ dataset that doesn't contain magmom

  naveenmohandas started Dec 3, 2024 in General · Closed

  

  

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  Force and Stress Values in Structure Relaxation

  Bramantya98 asked Nov 4, 2024 in Q&A · Closed · Unanswered

  

  

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  Quick simple question

  help Q&A type issues

  msehabibur asked Oct 27, 2024 in Q&A · Closed · Unanswered

  

  

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  [Feature Request]: parity plot between DFT-calculated forces/energies and CHGNet-predicted values

  msehabibur asked Oct 27, 2024 in Q&A · Unanswered

  

  

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  train from graphs : labels.json

  chtchelkatchev asked Jul 7, 2024 in Q&A · Unanswered

  

  

  

  

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  Fine-Tuning CHGNet with MD DFT Data and Structure-Level Properties

  CibranLopez asked Sep 19, 2024 in Q&A · Unanswered

  

  

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  PBE+VDW Data training

  haidi-ustc announced Sep 16, 2024 in Announcements

  

  

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  To get total energy for the given structure using pretrained model

  Harpriyaminhas announced Sep 9, 2024 in Announcements

  

  

  

  

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  [Bug]: VASP labels Parsing issue

  bug Something isn't working

  danialWang announced Jun 10, 2024 in Announcements

  

  

  

  

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  How to Improve Fine-Tuning Accuracy

  seonhyep asked Aug 21, 2024 in Q&A · Closed · Unanswered

  

  

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  Issues with parallelization via multiprocessing

  ajlannerd asked Jul 2, 2024 in Q&A · Answered

  

  

  

  

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