schnarc / SchNarcLinks
☆26Updated 3 years ago
Alternatives and similar repositories for SchNarc
Users that are interested in SchNarc are comparing it to the libraries listed below
Sorting:
- ☆61Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆95Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- ☆65Updated last month
- MLP training for molecular systems☆54Updated last week
- ☆54Updated 2 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated last month
- Mindless molecule generator in a Python package.☆39Updated last week
- Force-field-enhanced Neural Networks optimized library☆64Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆110Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆21Updated 3 years ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 9 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ORCA Python Interface☆104Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- ☆21Updated 3 years ago
- tmQM dataset files☆60Updated 8 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year