☆26Oct 26, 2022Updated 3 years ago
Alternatives and similar repositories for SchNarc
Users that are interested in SchNarc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆79May 23, 2025Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- Code for training PhysNet models☆118Oct 16, 2022Updated 3 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆72Sep 17, 2019Updated 7 years ago
- 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.
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 4 years ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆71Sep 14, 2026Updated 3 weeks ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 5 years ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆51Oct 5, 2026Updated last week
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20May 16, 2026Updated 4 months ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 8 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- ☆38Jan 31, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Implementation of classical/semiclassical trajectory-based methods in strong-field ionization of atoms and molecules.☆14Sep 5, 2025Updated last year
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Jun 22, 2026Updated 3 months ago
- Trajectory-Based Coulomb-Corrected Strong Field Approximation☆13May 14, 2012Updated 14 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆942Updated this week
- A flexible and performant framework for training machine learning potentials.☆38Oct 5, 2026Updated last week
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆16May 2, 2026Updated 5 months ago
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated last year
- Enhanced sampling in the representation space of atomistic neural networks.☆17Oct 5, 2026Updated last week
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Training neural network potentials☆483Oct 2, 2026Updated last week
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 6 months ago
- Official implementation of SketchMol.☆34Feb 14, 2025Updated last year
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 6 months ago
- ☆21Feb 1, 2025Updated last year
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆38Updated this week
- ☆15Aug 3, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆25Apr 6, 2024Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆26Updated this week
- AI-enhanced computational chemistry☆166Sep 12, 2026Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆58Aug 14, 2026Updated 2 months ago
- Converts AlphaFold distograms into distance matrices and saves them into a number of formats☆16Dec 13, 2022Updated 3 years ago
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆18Jan 6, 2026Updated 9 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆27Jan 4, 2026Updated 9 months ago