lanl / hippynn
python library for atomistic machine learning
☆77Updated last week
Alternatives and similar repositories for hippynn:
Users that are interested in hippynn are comparing it to the libraries listed below
- Library first implementation of the D3 dispersion correction☆64Updated 3 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆87Updated 6 months ago
- Deprecated - see `pair_nequip_allegro`☆43Updated 2 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆34Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 7 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆108Updated last month
- Implementation of a machine learned density functional☆36Updated 10 months ago
- Python Suite for Advanced General Ensemble Simulations☆79Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆41Updated 2 years ago
- Generating Deep Potential with Python☆66Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 7 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated this week
- ☆58Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆31Updated this week
- Molecular structure optimizer☆117Updated 2 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 3 years ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- ☆30Updated last year
- Computing representations for atomistic machine learning☆71Updated last week