MolForma

NWCHEM · MOLECULAR EDITOR

Build a molecule, calculate it, check the results.

MolForma is a desktop app for the quantum chemistry program NWChem. Build a molecule by placing parts, choose the calculation, run NWChem and check the optimized structure, vibrations, orbitals and spectra, all in one window.

Recipes by topic Features Source on GitHub
  • Qt6 / C++20
  • English and Japanese
  • Built-in MCP server
  • No Python at run time
  • GPL-2.0-or-later
The “1 Molecule” tab of MolForma with a cobalt complex built from a coordination center and ligands
The “1 Molecule” tab: trans-[Co(en)₂Cl₂]⁺ built from a coordination center and ligands

Follow the tabs from left to right

The numbered tabs in the header are the order of the work.

  1. 1MoleculeBuild a molecule from parts, SMILES or structure files, and clean it up with a force field
  2. 2CalculationChoose the method, basis, charge and task; the combination is checked
  3. 3Run settingsThe NWChem executable, MPI processes and job folder
  4. 4Input previewCheck the generated NWChem input and save it
  5. Result viewerCheck structures, vibrations, orbitals, spectra and reaction paths
  6. HistoryCompare past calculations and reuse their molecules and settings

1 Molecule

Place parts, get a molecule ready to calculate

Place atoms, skeletons, substituents, ligands and amino acids with a click, and set bond types, distances, angles and dihedrals by value. Edits are shown as candidates and confirmed after you check them.

  • Coordination centers and geometries, bidentate ligands, the total charge following oxidation numbers
  • Peptides from a sequence (terminal caps, side-chain states) and residue mutation
  • Recording and inverting stereo (R/S, E/Z), isotopes, external point charges, your own parts
  • Start from SMILES, XYZ, MOL, SDF or PDB files, or NWChem and Gaussian inputs
The “1 Molecule” window
The “1 Molecule” tab with a capped peptide built from the sequence AHE, and the Residue page on the right
A peptide with ACE and NME caps, built from the sequence AHE
# Generated by MolForma for NWChem
start molforma
charge 0

geometry units angstrom nocenter noautosym
  C -0.044927  0.013489  0.036801
  O -0.865382  0.865338 -0.750307
  …
end

basis cartesian
  * library "6-31g*"
end

dft
  xc b3lyp
  mult 1
  grid fine
end

task dft optimize
task dft frequencies
The input MolForma wrote for “Optimization → frequencies” of ethanol (B3LYP/6-31G*), shortened

2 Calculation · 4 Input preview

From your choices to a checked NWChem input

Choose the method, basis, charge and multiplicity and the task; MolForma checks the electron count and the combination, and writes a complete input from the coordinates to the task. The input preview traces each line back to its setting.

  • HF, DFT, MP2, CCSD(T)
  • Optimization, frequencies
  • Transition states, IRC
  • Scans, constraints
  • TDDFT
  • COSMO, SMD
  • BSSE correction
  • ZORA, DKH, X2C
  • Mulliken, ESP, NMR, polarizability
About “2 Calculation”

Result viewer

Check the results right where you work

Run and stop NWChem locally and follow its progress and log. Open a finished calculation in the result viewer and bring the optimized structure into the next calculation.

  • The optimization and its convergence, energies and ΔE
  • Animated vibrations, IR spectra and thermochemistry
  • Isosurfaces of molecular orbitals and densities (CUBE, MOLDEN)
  • Excited states and absorption spectra, scan and IRC paths
About the result viewer
The Excited states tab of the result viewer: a table of excitation energies and oscillator strengths, and the absorption spectrum
TDDFT of p-nitroaniline: the excited states and the absorption spectrum

History

Saved calculations are listed by day, with energy differences (ΔE) between jobs of the same composition, method and basis. The molecule and settings of a calculation can be reused as they are.

About history

Operated by AI (MCP)

MolForma has a built-in MCP server. Registered in Claude Code or Codex, it takes requests in words, from editing a molecule to running a calculation and checking its results. The NWChem executable and the places it reads and writes stay within what you allow.

About the MCP server

Features screen by screen

Twelve pages with screenshots describe what the parts of each tab and screen do.

All feature pages

Recipes by topic

Sixteen recipes that build a molecule, calculate it with NWChem and check the results. Every page comes with the results of an actual run, screenshots and practice data.

All recipes

Getting and building

The source code is on GitHub. Install the development packages below and build it. Calculations also need NWChem (and, for MPI builds, the matching MPI launcher).

Required
Qt6 (Widgets, 6.4 or later), Eigen3, Open Babel 3, CMake 3.21 or later, a C++20 compiler
Optional
RDKit C++ (stereo and residue recognition), VTK 9.1 or later (3D rendering)
Installation and required packages by OS Steps in the README 
# Get the source and build
git clone https://github.com/hnakada123/MolForma.git
cd MolForma
cmake -S . -B build -G Ninja -DCMAKE_BUILD_TYPE=Release
cmake --build build -j 4
./build/molforma

License

MolForma is free software released under the GNU General Public License, version 2 or later (GPL-2.0-or-later).

  • You are free to use, modify and redistribute it. There is no need to contact the author to use or modify it.
  • If you distribute a modified version, you must make its source code available under the same GPL (version 2 or later). Binaries linked with Open Babel (GPL-2.0-only) are distributed under the terms of GPL version 2.
  • The software is provided without any warranty. In no event shall the author be liable for any damage arising from its use.

See the LICENSE file for the full license text, and the NOTICE file for how it relates to the licenses of the libraries MolForma uses.

About NWChem

NWChem is not included with MolForma. Calculations use an NWChem installed separately, which is under its own license (the Educational Community License 2.0). MolForma is an independent project, not affiliated with the developers of NWChem. For how to get and use NWChem, see its home page, https://nwchemgit.github.io/.

When you publish results obtained with NWChem, please cite NWChem: E. Aprà et al., “NWChem: Past, present, and future”, J. Chem. Phys. 152, 184102 (2020), doi:10.1063/5.0004997.