deepmodeling deepmd-kit · Discussions · GitHub

Discussions

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Training on atomic energies

rajnichahal asked Oct 31, 2025 in Q&A · Unanswered

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Dipole moment inference not working
awaiting response
jakubks asked Oct 27, 2025 in Q&A · Closed · Unanswered

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Regarding Creation of several frames from quantum espresso output file

1997sankha asked Oct 30, 2025 in Q&A · Unanswered

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GROMACS patched DEEPMD simulation -nan energy

stfalxndria asked Jul 11, 2025 in Q&A · Answered

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I have a question about the Matbench discovery model.

hyeon4977 asked Oct 14, 2025 in Q&A · Unanswered

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Help to create atomic dipole model

karvs25 asked Oct 13, 2025 in Q&A · Unanswered

1
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Triclinic box simulation losing atom

stfalxndria asked Oct 27, 2025 in Q&A · Unanswered

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Poor prediction correlation after QE MD → extxyz conversion: data format issue

zzzruru asked Oct 12, 2025 in Q&A · Unanswered

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Running LAMMPS with DeePMD potential and several GPUs

TypicalBarmalei asked Oct 8, 2025 in Q&A · Unanswered

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Problem in installing deepmd plugin with lammps

bapi16 started Oct 9, 2025 in General

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python interface "DeepPot" cannot load dpa2/dpa3 model

mhkcjjmt-debug asked Sep 29, 2025 in Q&A · Unanswered

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GLIBCXX Version Error in DeepMD v3.0.0 after Updating PLUMED

Zhang-pchao asked Jan 9, 2025 in Q&A · Unanswered

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about v3 installation

JasonGx0 asked Sep 25, 2025 in Q&A · Unanswered

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simulating large system with dpa finetuned model when gpu out of memory error is encountered.

mhkcjjmt-debug started Sep 28, 2025 in General

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新版本是否包含了dpgen

161074746wang asked Sep 12, 2025 in Q&A · Answered

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Error when running inference on DPA-3

nisargjoshi10 asked Sep 2, 2025 in Q&A · Answered

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Potential energy and total energy of AIMD, which is better for training?

EnergyPower-baoyan asked Sep 10, 2025 in Q&A · Unanswered

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Clarification on auto_prob and batch_size Settings for Multi-System Training

1292211370 asked Sep 3, 2025 in Q&A · Unanswered

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The trained DP (Deep Potential) force field lacks the ability to generate sufficient repulsive forces when atoms approach each other closely, which consequently leads to situations where atoms get excessively near during the MD (Molecular Dynamics) process.

Zhou-tao-USTC asked Sep 7, 2025 in Q&A · Unanswered

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Whether can use 4 GPU and 1/4 stop_batchs to reduce training time and achieve same accuracy.

roger13231 asked Sep 2, 2025 in Q&A · Answered

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v3.0.0

njzjz announced Nov 23, 2024 in Announcement

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Order of per-atom model deviations in model_devi.out when using atomic = true

TypicalBarmalei asked Sep 2, 2025 in Q&A · Answered

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When using the DP deep learning force field model graph.pb for energy and force calculations on structures, energy and force inference fails, with NAN as the output

Zhou-tao-USTC asked Aug 31, 2025 in Q&A · Answered

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A query about usage of DPA2 model

naturec1-a started Aug 26, 2025 in General

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Fine-tuning on multiple data sets

hyeon4977 asked Aug 25, 2025 in Q&A · Unanswered

3