USCCACS / RXMD
RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
☆23Updated last month
Related projects ⓘ
Alternatives and complementary repositories for RXMD
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Implementation of a machine learned density functional☆33Updated 5 months ago
- A Computational Chemistry DataBase☆35Updated 3 years ago
- Tight Binding Machine Learning Toolkit☆35Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆102Updated 2 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated 4 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆79Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆26Updated this week
- optking: A molecular geometry optimization program☆21Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- ☆26Updated 9 months ago
- ☆35Updated 5 years ago
- Many-body dispersion library☆52Updated last month
- Interactive tutorials for the PIMD Massive Open Online Course☆19Updated last year
- Python-based Fermi-Löwdin orbital self-interaction-correction☆22Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- Notes on Electronic Structure Theory (CHEM532)☆23Updated 9 months ago
- ☆31Updated 4 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆32Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- New version of dft-book for Quantum Espresso☆42Updated 4 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 5 months ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- ☆21Updated 5 years ago
- Library first implementation of the D3 dispersion correction☆55Updated last week
- Python interface for Q-Chem☆21Updated 3 weeks ago