| 9 |
JH suite
J. Heyrovsky Institute Prague
|
|
2022-09-09 |
- |
0
|
3173
|
0
|
0 |
No |
Empirical chemistry estimations package |
Detail
♡
|
| 8 |
XTB
J. Heyrovsky Institute Prague
|
|
2023-07-21 |
- |
0
|
973
|
0
|
0 |
No |
Popular semiempirical extended tight-binding program package |
Detail
♡
|
| 4 |
MOPAC
J. Heyrovsky Institute Prague
|
|
2019-05-13 |
- |
0
|
812
|
0
|
0 |
No |
Favourite semiempirical computational chemistry package. |
Detail
♡
|
| 19 |
PHREEQC
J. Heyrovsky Institute Prague
|
|
2019-04-18 |
- |
0
|
550
|
0
|
0 |
No |
Favourite geochemical modelling program, now extended also towards chemistry. |
Detail
♡
|
| 6 |
TINKER
J. Heyrovsky Institute Prague
|
|
2022-09-12 |
- |
0
|
495
|
0
|
0 |
No |
Favourite molecular modelling package |
Detail
♡
|
| 16 |
MOPAC
J. Heyrovsky Institute Prague
|
|
2022-02-24 |
- |
0
|
483
|
0
|
0 |
No |
Semiempirical quantum chemistry package |
Detail
♡
|
| 5 |
TINKER (x86_64)
J. Heyrovsky Institute Prague
|
|
2019-05-13 |
- |
0
|
425
|
0
|
0 |
No |
Well-known professional set of tools for molecular mechanics. |
Detail
♡
|
| 20 |
YAeHMOP
J. Heyrovsky Institute Prague
|
|
2019-05-13 |
- |
0
|
412
|
0
|
0 |
No |
Modern computational program for extended Hueckel method. |
Detail
♡
|
| 7 |
OPENBABEL
J. Heyrovsky Institute Prague
|
|
2019-12-21 |
- |
0
|
403
|
0
|
0 |
No |
Interconversions of various chemistry structure file formats. |
Detail
♡
|
| 3 |
FASTCHEM
J. Heyrovsky Institute Prague
|
|
2022-12-18 |
- |
0
|
174
|
0
|
0 |
No |
Gas and condensed phase speciation code |
Detail
♡
|
| 12 |
PHREEQC plus
J. Heyrovsky Institute Prague
|
|
2022-09-09 |
- |
0
|
164
|
0
|
0 |
No |
PHREEQC plus = PHREEQC + OpenMOPAC + CHEMSOL + XTB + DFTB+ + FastChem and more |
Detail
♡
|
| 13 |
SIESTA
J. Heyrovsky Institute Prague
|
|
2019-05-13 |
- |
0
|
155
|
0
|
0 |
No |
Electronic structure calculations and ab initio molecular dynamics simulations. |
Detail
♡
|
| 11 |
OPENMOLCAS (x86_64)
J. Heyrovsky Institute Prague
|
|
2019-12-21 |
- |
0
|
139
|
0
|
0 |
No |
General purpose molecular electronic structure computational package. |
Detail
♡
|
| 18 |
OPENMOLCAS (aarch64)
J. Heyrovsky Institute Prague
|
|
2019-12-21 |
- |
0
|
137
|
0
|
0 |
No |
General purpose molecular electronic structure package. |
Detail
♡
|
| 10 |
TINKER (aarch64)
J. Heyrovsky Institute Prague
|
|
2019-05-14 |
- |
0
|
130
|
0
|
0 |
No |
Well-known professional set of tools for molecular mechanics. |
Detail
♡
|
| 17 |
TINKER (x86)
J. Heyrovsky Institute Prague
|
|
2019-05-13 |
- |
0
|
114
|
0
|
0 |
No |
Well-known professional set of tools for molecular mechanics. |
Detail
♡
|
| 14 |
DeFT
J. Heyrovsky Institute Prague
|
|
2019-05-13 |
- |
0
|
111
|
0
|
0 |
No |
Classic DFT computational program. |
Detail
♡
|
| 2 |
SIESTA
J. Heyrovsky Institute Prague
|
|
2022-09-13 |
- |
0
|
80
|
0
|
0 |
No |
Popular first-principles materials simulation code based on DFT |
Detail
♡
|
| 1 |
MOPAC-COSMO
J. Heyrovsky Institute Prague
|
|
2019-12-21 |
- |
0
|
71
|
0
|
0 |
No |
Popular semiempirical quantum chemistry program, version supporting COSMO model. |
Detail
♡
|
| 15 |
Siam Quantum
J. Heyrovsky Institute Prague
|
|
2019-05-13 |
- |
0
|
70
|
0
|
0 |
No |
Modern universal und highly efficient quantum chemistry package. |
Detail
♡
|
