deepmodeling / openlamLinks
☆18Updated 6 months ago
Alternatives and similar repositories for openlam
Users that are interested in openlam are comparing it to the libraries listed below
Sorting:
- Space Group Informed Transformer for Crystalline Materials Generation☆113Updated 3 weeks ago
- A JAX library for Density Functional Theory.☆54Updated last month
- a package for developing machine learning-based chemically accurate energy and density functional models☆112Updated 3 months ago
- Time-reversal Euclidean neural networks based on e3nn☆15Updated 10 months ago
- Code and data used to create and evaluate LLM4Mat-Bench☆17Updated 9 months ago
- Higher-order equivariant neural networks for charge density prediction in materials☆61Updated 5 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- DeePMD-kit plugin for various graph neural network models☆48Updated this week
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆94Updated 2 weeks ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 6 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆31Updated 3 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆174Updated last week
- Corresponding dataset and tools for the AdsorbML manuscript.☆40Updated 6 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆219Updated this week
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆114Updated 4 months ago
- ☆18Updated 2 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated 10 months ago
- Matbench: Benchmarks for materials science property prediction☆162Updated 11 months ago
- Official implementation of DeepDFT model☆81Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆74Updated 3 months ago
- Text-based modeling of materials.☆32Updated 8 months ago
- ☆28Updated 3 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 3 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆83Updated 3 weeks ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆176Updated this week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆109Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆174Updated last week
- Screening the Materials Project for novel materials to be synthesized by the autonomous laboratory (A-Lab).☆45Updated last year
- A foundational potential energy dataset for materials☆39Updated last week