openmopac / mopacLinks
Molecular Orbital PACkage
☆147Updated last week
Alternatives and similar repositories for mopac
Users that are interested in mopac are comparing it to the libraries listed below
Sorting:
- Molecular structure optimizer☆118Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 3 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆113Updated last week
- automated reaction profile generation☆182Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆79Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 9 months ago
- code for single-ended and double-ended molecular GSM☆58Updated 2 weeks ago
- Light-weight tight-binding framework☆121Updated 2 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- Tool to build force field input files for molecular simulation☆169Updated 3 months ago
- Conversion tool for molecular simulations☆199Updated 11 months ago
- A repository for quantum chemistry basis sets☆172Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last week
- Force field for ionic liquids☆64Updated last week
- AI-enhanced computational chemistry☆91Updated 2 weeks ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆88Updated 7 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆251Updated 3 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 weeks ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆128Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated this week
- a python package for the interfacial analysis of molecular simulations☆87Updated last week
- ☆66Updated 5 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆152Updated 3 weeks ago
- A collection of Nerual Network Models for chemistry☆134Updated last week