Alternatives and similar repositories for flows_for_atomic_solids

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

• n-gao / pesnet
  Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…
  ☆30Updated last year
• google-research / e3x
  E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.
  ☆108Updated 2 months ago
• 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…
  ☆56Updated 2 months ago
• smsharma / eqnn-jax
  Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆36Updated 3 months ago
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆24Updated last year
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆73Updated 2 months ago
• LarsHoldijk / SOCTransitionPaths
  ☆30Updated 2 years ago
• e3nn / e3nn-jax
  jax library for E3 Equivariant Neural Networks
  ☆208Updated 5 months ago
• lollcat / se3-augmented-coupling-flows
  SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.
  ☆24Updated last year
• lie-nn / lie-nn
  Tools for building equivariant polynomials on reductive Lie groups.
  ☆32Updated last year
• noegroup / rigid-flows
  ☆11Updated last year
• deepchem / jaxchem
  JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling
  ☆80Updated 4 years ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆39Updated last year
• psipred / cgdms
  Differentiable molecular simulation of proteins with a coarse-grained potential
  ☆55Updated 2 months ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆65Updated 10 months ago
• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆101Updated last year
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆93Updated 3 weeks ago
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆113Updated 3 years ago
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆77Updated last week
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆38Updated 2 years ago
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆39Updated 2 years ago
• blondegeek / e3nn_symm_breaking
  Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"
  ☆14Updated 4 years ago
• majhas / self-refining-dft
  ☆20Updated 2 weeks ago
• hatemhelal / mess
  MESS: Modern Electronic Structure Simulations
  ☆31Updated 2 months ago
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆40Updated 3 years ago
• risi-kondor / GElib
  C++/CUDA library for SO(3) equivariant operations
  ☆25Updated last week
• y1xiaoc / fwdlap
  Forward mode laplacian implemented in JAX tracer
  ☆29Updated 3 months ago
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆81Updated last week
• RodrigoAVargasHdz / huxel
  Huxel: Huckel model + JAX (parameter optimization)
  ☆10Updated 2 years ago
• sail-sg / d4ft
  A JAX library for Density Functional Theory.
  ☆53Updated last week