Alternatives and similar repositories for netobs

Users that are interested in netobs are comparing it to the libraries listed below

• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆109Updated last year
• sail-sg / jrystal
  A JAX-based Differentiable Density Functional Theory Framework for Materials
  ☆42Updated 3 weeks ago
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆39Updated 3 years ago
• microsoft / oneqmc
  Pretrained model for molecular wavefunctions
  ☆52Updated last week
• bytedance / DeepSolid
  A library combining solid quantum Monte Carlo and neural network.
  ☆48Updated last year
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated last year
• dftlibs / xcauto
  Arbitrary order exchange-correlation functional derivatives using JAX.
  ☆22Updated 5 years ago
• jeffminlin / vmcnet
  Flexible, general-purpose VMC framework, built on JAX.
  ☆29Updated last month
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆29Updated 7 months ago
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆42Updated 5 years ago
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆43Updated 3 years ago
• ACEsuit / ACEhamiltonians.jl
  ☆17Updated 3 months ago
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆91Updated this week
• mdsunivie / deeperwin
  DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…
  ☆63Updated 8 months ago
• apax-hub / apax
  A flexible and performant framework for training machine learning potentials.
  ☆30Updated last week
• ChemAI-Lab / ofdft_nflows
  Nomalizing flows for orbita-free DFT
  ☆11Updated last year
• n-gao / pesnet
  Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…
  ☆31Updated last year
• JiashuLiang / GSCDB
  Gold-Standard Chemical Database 138 (GSCDB138)
  ☆30Updated last week
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆120Updated 3 years ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆70Updated last year
• wcwitt / symmetrix
  ☆33Updated 2 weeks ago
• WagnerGroup / pyqmc
  Python library for real space quantum Monte Carlo
  ☆96Updated last week
• ACEsuit / ACEpotentials.jl
  Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
  ☆65Updated this week
• sirmarcel / glp
  tools for graph-based machine-learning potentials in jax
  ☆26Updated last year
• ZhuGroup-Yale / fcdmft
  Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
  ☆39Updated 2 years ago
• JoonhoLee-Group / ipie
  ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.
  ☆59Updated 2 months ago
• SparkyTruck / deepmd-jax
  A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.
  ☆33Updated last week
• fermiflow / hydrogen
  variational free-energy of dense hydrogen
  ☆13Updated 2 years ago
• fabiannagel / schnax
  An implementation of SchNet in JAX and JAX-MD.
  ☆17Updated 3 years ago
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆34Updated 2 months ago