pele-python / mcpele
Monte Carlo and parallel tempering routines built on the pele foundation
☆21Updated last year
Alternatives and similar repositories for mcpele:
Users that are interested in mcpele are comparing it to the libraries listed below
- Python energy landscape explorer☆98Updated 5 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- Quantum to Molecular Mechanics (Q2MM)☆22Updated 2 years ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 8 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆109Updated 3 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆63Updated 7 months ago
- A python module for manipulating cartesian and internal coordinates.☆78Updated this week
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆22Updated 2 years ago
- Datasets for open forcefield parameterization and development☆11Updated 5 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Phoenics: Bayesian optimization for efficient experiment planning☆91Updated 5 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- A fully autodifferentiable and variational HF☆41Updated 4 years ago
- Implementation of a machine learned density functional☆36Updated 9 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- Tools for estimating and analyzing Markov state models☆40Updated 2 years ago
- Python package for generating Markov state models☆18Updated 2 years ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆47Updated 8 months ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- C++ and Python library for Polarizable Embedding☆22Updated 7 months ago
- Codebase for Cormorant Neural Networks☆61Updated 2 years ago
- Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…☆12Updated 6 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆17Updated 11 months ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- An API for the Polarizable Continuum Model☆33Updated last year
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago