deepmodeling/deepmd-kit · Discussions · GitHub

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Sudden Increase in RMSE_e During Initial Training

SocNobody asked May 29, 2025 in Q&A · Unanswered

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v3.0.3 update on Dockerhub

jcwang587 started May 28, 2025 in General

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Methane Oxidation Case Study Fails to train via "dp train methane_param.json"

damonturney started May 27, 2025 in General

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DPA3_v2_openlam model

SoniaSY asked May 7, 2025 in Q&A · Unanswered

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is tf32 matmul precise enough (jax backend)?

RKS-labs started May 26, 2025 in General

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An error occurs when I use "hybrid" descriptor that contains "se_e3" and "se_e2_a"

1292211370 asked May 25, 2025 in Q&A · Unanswered

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model predicts good on separate datasets but bad on combined datasets

beidouamg asked Apr 17, 2024 in Q&A · Answered

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how to check that init-model or init-frz-model are working correctly

damonturney asked May 20, 2025 in Q&A · Answered

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Inconsistent Energy Values Between DeepMD Model Inference and LAMMPS

hdjani asked May 21, 2025 in Q&A · Unanswered

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Hi, I want to run on How to properly install DeePMD-kit on Google Colab with GPU to avoid "Unrecognized pair style 'deepmd'" error?

shirinsabokdast70 asked May 20, 2025 in Q&A · Unanswered

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Questions about convert-backend and inference

zhangqi94 asked May 15, 2025 in Q&A · Unanswered

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deepmd-kit 2.0.2, error of init-frz-model command
reproduced This bug has been reproduced by developers
zjd11 asked Oct 4, 2021 in Q&A · Unanswered

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Lammps is giving wrong energy values

hdjani asked May 15, 2025 in Q&A · Unanswered

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"pref_v" is not accessed in EnergySpinLoss(pt)

MoseyQAQ asked May 5, 2025 in Q&A · Unanswered

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How to convert DPA2 from pt backend to tf backend

MoseyQAQ asked Apr 20, 2025 in Q&A · Answered

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fparam.npy not found

WU2JING started Mar 25, 2021 in General

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How to restart/init-model a training with numb_fparam=1 ?
bug
Lewis-YL asked May 7, 2022 in Q&A · Answered

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How to adjust learning rate and decay steps for parallel training in Pytorch backend?

kechangming asked Apr 27, 2025 in Q&A · Unanswered

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How to optimize input parameters to achieve better accuracy for DPA2 than DP

JiangXiaoMingSan asked Mar 12, 2025 in Q&A · Unanswered

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How can I convert CP2K MDtrajectories into the format used for training with DeepMD-kit?

naturec1-a asked Apr 22, 2025 in Q&A · Unanswered

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The OOM error in tensorflow backend: how the batch_size and the system size influence the GPU memory usage?

AiPacino9 asked Apr 21, 2025 in Q&A · Unanswered

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_pickle.UnpicklingError: Weights only load failed when freeze a model

wangshuai-simulation asked Apr 17, 2025 in Q&A · Unanswered

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mpirun for executing neb command

WJiangH asked Oct 11, 2023 in Q&A · Answered

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DPA3 v1 and v2 checkpoints

janosh started Mar 29, 2025 in General

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Conversion of DMol3 output files to npy format

chnn814 asked Apr 14, 2025 in Q&A · Unanswered

1