Discussions

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  Neighbor list benchmark

  janosh started Feb 12, 2026 in General

  

  

  

  

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  Fine-tuned models with TorchSim

  dominicvarghese started Feb 19, 2026 in General

  

  

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  Current Posture on Model Interface Additions and Support

  api API design discussions

  orionarcher started Apr 8, 2025 in General

  

  

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  Checkpointing of simulation steps

  HatPdotS started Jan 29, 2026 in General

  

  

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  Question regarding atomic position constraints (similar to ASE)

  evenfarther asked Jan 17, 2026 in Q&A · Answered

  

  

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  Experiencing NaN Values and Temperature Instability during NVT Simulation

  eshaanraval asked Jan 19, 2026 in Q&A · Closed · Unanswered

  

  

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  Does TorchSim support different spins and multiplicities?

  niklashoelter asked Oct 7, 2025 in Q&A · Answered

  

  

  

  

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  Can NPT be done with multiple pressures and temperatures?

  tohenkes asked Nov 30, 2025 in Q&A · Answered

  

  

  

  

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  Add support for AMD GPUs (consumer/datacenter)

  amacbride started Oct 31, 2025 in Ideas

  

  

  

  

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  NPT dynamics with fix lattice vectors

  Asif-Iqbal-Bhatti started Nov 26, 2025 in General

  

  

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  Select head of multihead mace model

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

  

  

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  Local vs global thermostat

  thomasloux started Oct 29, 2025 in General

  

  

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  Support for additional MD methods (e.g. MTK NPT)

  Andrew-S-Rosen started Oct 27, 2025 in Ideas

  

  

  

  

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  Colab notebooks for the tutorials

  catastropiyush started Oct 27, 2025 in Show and tell

  

  

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  Is there a reference for Suzuki-Yoshida weights?

  thomasloux asked Sep 30, 2025 in Q&A · Answered

  

  

  

  

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  Phonon Calculation Roadmap Without Phonopy Dependency?

  stefanbringuier started Apr 8, 2025 in Ideas

  

  

  

  

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  TorchSim Technical Roadmap

  orionarcher started Oct 9, 2025 in General

  

  

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  KeyError 'stress' when using GemNet or EquiformerV2 in ts.optimize

  R1j1t asked Jul 14, 2025 in Q&A · Closed · Answered

  

  

  

  

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  Adding "global", "per_atom", "per_system" features to SimState

  curtischong started Jul 23, 2025 in Ideas · Closed

  

  

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  Torchsim and Atomate2

  SoniaSY asked Jun 4, 2025 in Q&A · Answered

  

  

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  Barostats for NPT

  jcwang587 started May 12, 2025 in General

  

  

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  NEB calculations

  GHLau started Apr 18, 2025 in General

  

  

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  Deos TorchSim support running MLIPs on multiple GPUs?

  Youhaojen asked Apr 12, 2025 in Q&A · Answered

  

  

  

  

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  Can this software be used in conjunction with plumed for enhanced sampling？

  zhang1045343477 asked Apr 9, 2025 in Q&A · Answered

  

  

  

  

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  Welcome to torch-sim Discussions!

  orionarcher announced Apr 8, 2025 in Announcements

  

  

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