All pull requests

Pull requests

• Expose the Cartesian Hessian as a matrix-free operator

  #1815·bingdongni opened Nov 15, 2026·

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• Fix energy-only training with disabled force predictions

  #1814·ZenAlexa opened Nov 14, 2026·

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• Support per-model atomic_numbers and head indices in MACECalculator committees

  #1813·alok-108 opened Nov 13, 2026·

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• Warn when deferred-cutoff interaction blocks are used with apply_cutoff=True

  #1812·alok-108 opened Nov 13, 2026·

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• Allow using Slurm without setting --ntasks-per-node

  #1808·tomneep opened Nov 12, 2026·

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• Run the parity suite in CI

  #1807·aacostadiaz opened Nov 12, 2026Collaborator·

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• Scope the weights_only escape hatch instead of disabling safe loading process-wide

  #1804·davrens101 opened Nov 6, 2026·

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• Add optional dftd extra for dispersion corrections

  #1803·sixty-66 opened Nov 4, 2026·

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• Fix Matplotlib font-size side effect on calculator import

  #1802·sixty-66 opened Nov 4, 2026·

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• Compiled training: symbolic-shape force/stress compilation, DDP, opt-in cuEq fusion, l=4 enablement

  #1801·zhubonan opened Nov 3, 2026Contributor·

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• Convert atomic references before subtracting node energies

  #1800·davrens101 opened Nov 3, 2026·

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• Include pair repulsion in PolarMACE energy, forces and stress

  #1799·davrens101 opened Nov 2, 2026·

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• Fix learned-interaction omission in EnergyDipolesMACE node energies

  #1798·davrens101 opened Nov 2, 2026·

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• Document Exponential Moving Average in training guide

  #1795·VagrantTrack149 opened Oct 28, 2026·

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• [ARCH-2 3/3] Assemble MACEBackbone and its descriptor API

  reforge
  #1791·aacostadiaz opened Oct 28, 2026Collaborator·3/3·

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• [ARCH-2 2/3] Build the interaction and product basis blocks on the backend ops

  reforge
  #1790·aacostadiaz opened Oct 28, 2026Collaborator·2/3·

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• [ARCH-2 1/3] Keep the convolution's paths apart and group features at the backend boundary

  reforge
  #1789·aacostadiaz opened Oct 28, 2026Collaborator·1/3·

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• Fix various plotting errors

  #1788·joehart2001 opened Oct 27, 2026Contributor·

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• Add opt-in FP64 accumulation for ScaleShiftMACE total energies

  #1783·amphilagus opened Oct 25, 2026·

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• Apply the config and property weights in every loss that skipped them

  #1781·alok-108 opened Oct 24, 2026·

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• Apply per-config weights in WeightedHuberEnergyForcesStressLoss

  #1769·mayuriphad opened Oct 18, 2026·

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• Take the stage-two learning rate from the command line when resuming

  #1766·alok-108 opened Oct 17, 2026·

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• PolarMACE: opt-in regularised Fukui normalisation and charge-dipole cap

  #1762·lollcat opened Oct 15, 2026Contributor·

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• Reproduce the released MACE-Polar parameterisation from the CLI

  #1761·lollcat opened Oct 15, 2026Contributor·

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• Avoid retraining completed checkpoint epochs on restart

  #1753·kumar-miskin opened Oct 7, 2026·

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