Pretrained model for molecular wavefunctions
☆58Apr 21, 2026Updated last week
Alternatives and similar repositories for oneqmc
Users that are interested in oneqmc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12May 10, 2024Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆27Apr 18, 2026Updated last week
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 8 months ago
- ☆49Apr 21, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Equivariant machine learning interatomic potentials in JAX.☆98Apr 24, 2026Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆79Apr 1, 2026Updated 3 weeks ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆34Mar 19, 2026Updated last month
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Apr 24, 2026Updated last week
- Deep learning quantum Monte Carlo for electrons in real space☆413Apr 8, 2026Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆78Apr 24, 2026Updated last week
- Calculate observables from neural network-based VMC (NN-VMC).☆17Apr 16, 2025Updated last year
- ☆40Feb 22, 2026Updated 2 months ago
- Implementation of Forward Laplacian algorithm in JAX☆97Apr 17, 2026Updated 2 weeks ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Quantum Monte Carlo package, TurboRVB☆31Nov 25, 2025Updated 5 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆128Apr 20, 2026Updated last week
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- 基于python的PLUMED的可视化界面开发☆13Jan 8, 2025Updated last year
- 2nd generation of the Deep Potential GENerator☆40Apr 13, 2026Updated 2 weeks ago
- An engine for electrostatic ML embedding for multiscale modelling.☆27Mar 24, 2026Updated last month
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 7 months ago
- ☆126Apr 18, 2026Updated last week
- PySCF with auto-differentiation☆96Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- PyTorch Autodiff DFT-D4 Implementation.☆24Apr 14, 2026Updated 2 weeks ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆67Apr 18, 2025Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆90Mar 6, 2026Updated last month
- ☆12Mar 30, 2026Updated last month
- Repository for PseudopotentialLibrary.org website and database☆17Sep 17, 2025Updated 7 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 7 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Fast low-rank updates (LRU) of matrix determinants and pfaffians in JAX☆21Feb 6, 2026Updated 2 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Updated this week
- MACE foundation models (MP, OMAT, mh-1)☆235Apr 14, 2026Updated 2 weeks ago
- A package to simplify working with symmetry-adapted quantum many-body bases. Provides a good foundation for writing custom exact diagonal…☆35Jan 11, 2026Updated 3 months ago
- ☆12Sep 9, 2020Updated 5 years ago
- ☆16May 25, 2025Updated 11 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆141Apr 15, 2026Updated 2 weeks ago