virtualzx-nad / geodesic-interpolateLinks
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
☆53Updated 3 months ago
Alternatives and similar repositories for geodesic-interpolate
Users that are interested in geodesic-interpolate are comparing it to the libraries listed below
Sorting:
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- ☆76Updated 3 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆69Updated 5 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆92Updated this week
- ☆57Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆91Updated last month
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆42Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week
- AI-enhanced computational chemistry☆90Updated last week
- Active Learning for Machine Learning Potentials☆55Updated last year
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- MLP training for molecular systems☆47Updated this week
- tmQM dataset files☆53Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated last month
- code for single-ended and double-ended molecular GSM☆58Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- ☆60Updated 5 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- ☆43Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- Generating Deep Potential with Python☆67Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆109Updated this week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- ☆58Updated last month
- A... M... L...☆48Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆79Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆74Updated 3 years ago