MESS: Modern Electronic Structure Simulations
☆20Sep 24, 2024Updated last year
Alternatives and similar repositories for mess
Users that are interested in mess are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 7 months ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 8 months ago
- JAX for Graphcore IPU (experimental)☆22Mar 12, 2024Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 8 months ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 4 years ago
- 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.
- Tools for geometric learning☆12Sep 26, 2025Updated 7 months ago
- Repository of Quantum Datasets Publicly Available☆61Jun 19, 2025Updated 10 months ago
- ☆11Nov 10, 2020Updated 5 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆113Feb 13, 2024Updated 2 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆26Jul 26, 2024Updated last year
- ☆12Mar 30, 2026Updated last month
- PySCF on IPU☆44Mar 12, 2024Updated 2 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- JAX Scalify: end-to-end scaled arithmetics☆18Oct 30, 2024Updated last year
- 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.
- Implementation of various equivariant models in JAX☆19Apr 12, 2024Updated 2 years ago
- PySCF with auto-differentiation☆96Updated this week
- A general parser for VASP☆15Updated this week
- Render LaTeX equations with MathJax offline.☆20Apr 17, 2026Updated 2 weeks ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆19Nov 16, 2025Updated 5 months ago
- Generic floating-point types in Python☆16Apr 18, 2026Updated last week
- Pure C implementation of e3nn☆25Mar 17, 2025Updated last year
- python workflow toolkit☆43Dec 23, 2025Updated 4 months ago
- Equivariant machine learning interatomic potentials in JAX.☆98Apr 24, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆23Aug 5, 2025Updated 8 months ago
- Library for Green’s function based electronic structure theory calculations☆28Apr 16, 2026Updated 2 weeks ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆75Apr 5, 2026Updated 3 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆70Nov 2, 2024Updated last year
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆22Jan 10, 2023Updated 3 years ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆25Apr 23, 2026Updated last week
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- 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.
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆71Apr 22, 2026Updated last week
- Graphium: Scaling molecular GNNs to infinity.☆243May 6, 2025Updated 11 months ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Apr 21, 2026Updated last week
- Quantifying Pairwise Chemical Similarity for Polymers☆15Jan 23, 2024Updated 2 years ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆388Apr 22, 2026Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆55Jan 22, 2026Updated 3 months ago
- jax library for E3 Equivariant Neural Networks☆229Apr 1, 2026Updated 3 weeks ago